5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine

C95H116Cl5F10N19O12S9 — CID 157433714

About 5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine

5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine (PubChem CID 157433714) has the molecular formula C95H116Cl5F10N19O12S9 and a molecular weight of 2371.94 g/mol. Its IUPAC name is 5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine.

Molecular Properties

• Compound Name: 5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine
• PubChem CID: 157433714
• Molecular Formula: C95H116Cl5F10N19O12S9
• Molecular Weight: 2371.94 g/mol
• Exact Mass: 2367.48
• IUPAC Name: 5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine
• SMILES: CCN(C)[C@H]1CCCC[C@@H]1N1CCOc2cc(S(=O)(=O)Cc3nccs3)c(F)cc21.CN(C)[C@@H]1CC(F)(F)CC[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C)[C@H]1CC(F)(F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nc(Cl)cs2)cc1Cl.O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2C[C@@H]3C(CO)[C@@H]3C2)cc1F
• InChI: InChI=1S/C23H27ClF2N4O3S.C21H28FN3O3S2.C17H21Cl2FN4O2S2.2C17H20ClF3N4O2S2/c24-16-8-21(34(32,33)29-23-7-3-6-22(26)28-23)17(25)9-19(16)27-18-4-1-2-5-20(18)30-10-13-14(11-30)15(13)12-31;1-3-24(2)16-6-4-5-7-17(16)25-9-10-28-19-13-20(15(22)12-18(19)25)30(26,27)14-21-23-8-11-29-21;1-24(2)14-6-4-3-5-12(14)21-13-8-11(20)15(7-10(13)18)28(25,26)23-17-22-16(19)9-27-17;2*1-25(2)14-9-17(20,21)4-3-12(14)23-13-8-11(19)15(7-10(13)18)29(26,27)24-16-22-5-6-28-16/h3,6-9,13-15,18,20,27,31H,1-2,4-5,10-12H2,(H,28,29);8,11-13,16-17H,3-7,9-10,14H2,1-2H3;7-9,12,14,21H,3-6H2,1-2H3,(H,22,23);2*5-8,12,14,23H,3-4,9H2,1-2H3,(H,22,24)/t13-,14+,15?,18-,20-;16-,17-;3*12-,14-/m00010/s1
• InChIKey: BQVRTPMGFZEKJP-ZGQIYCILSA-N
• XLogP: 20.63
• TPSA: 380.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2371.94
LogP ≤ 5	20.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine?

The IUPAC name of 5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine (CID 157433714) is 5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine.

What is the SMILES notation for 5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine?

The canonical SMILES for 5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine is CCN(C)[C@H]1CCCC[C@@H]1N1CCOc2cc(S(=O)(=O)Cc3nccs3)c(F)cc21.CN(C)[C@@H]1CC(F)(F)CC[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C)[C@H]1CC(F)(F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nc(Cl)cs2)cc1Cl.O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2C[C@@H]3C(CO)[C@@H]3C2)cc1F.

What is the InChIKey of 5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine?

The InChIKey is BQVRTPMGFZEKJP-ZGQIYCILSA-N. The full InChI is InChI=1S/C23H27ClF2N4O3S.C21H28FN3O3S2.C17H21Cl2FN4O2S2.2C17H20ClF3N4O2S2/c24-16-8-21(34(32,33)29-23-7-3-6-22(26)28-23)17(25)9-19(16)27-18-4-1-2-5-20(18)30-10-13-14(11-30)15(13)12-31;1-3-24(2)16-6-4-5-7-17(16)25-9-10-28-19-13-20(15(22)12-18(19)25)30(26,27)14-21-23-8-11-29-21;1-24(2)14-6-4-3-5-12(14)21-13-8-11(20)15(7-10(13)18)28(25,26)23-17-22-16(19)9-27-17;2*1-25(2)14-9-17(20,21)4-3-12(14)23-13-8-11(19)15(7-10(13)18)29(26,27)24-16-22-5-6-28-16/h3,6-9,13-15,18,20,27,31H,1-2,4-5,10-12H2,(H,28,29);8,11-13,16-17H,3-7,9-10,14H2,1-2H3;7-9,12,14,21H,3-6H2,1-2H3,(H,22,23);2*5-8,12,14,23H,3-4,9H2,1-2H3,(H,22,24)/t13-,14+,15?,18-,20-;16-,17-;3*12-,14-/m00010/s1.

What are the key properties of 5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine?

5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine has a molecular weight of 2371.94 g/mol, XLogP of 20.63, 31 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(4-chloro-1,3-thiazol-2-yl)-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorobenzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide;trans-(1S,2S)-N-ethyl-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 157433714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).