5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid

C18H22ClF3N4O4S2 — CID 146472104

About 5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid

5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid (PubChem CID 146472104) has the molecular formula C18H22ClF3N4O4S2 and a molecular weight of 514.98 g/mol. Its IUPAC name is 5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid.

Molecular Properties

• Compound Name: 5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
• PubChem CID: 146472104
• Molecular Formula: C18H22ClF3N4O4S2
• Molecular Weight: 514.98 g/mol
• Exact Mass: 514.07
• IUPAC Name: 5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
• SMILES: CN(C)[C@@H]1CC(F)(F)CC[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.O=CO
• InChI: InChI=1S/C17H20ClF3N4O2S2.CH2O2/c1-25(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;2-1-3/h5-8,12,14,23H,3-4,9H2,1-2H3,(H,22,24);1H,(H,2,3)/t12-,14-;/m1./s1
• InChIKey: XBSVPNFJECWJBI-QMDUSEKHSA-N
• XLogP: 3.97
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.98
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid?

The IUPAC name of 5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid (CID 146472104) is 5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid.

What is the SMILES notation for 5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid?

The canonical SMILES for 5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid is CN(C)[C@@H]1CC(F)(F)CC[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.O=CO.

What is the InChIKey of 5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid?

The InChIKey is XBSVPNFJECWJBI-QMDUSEKHSA-N. The full InChI is InChI=1S/C17H20ClF3N4O2S2.CH2O2/c1-25(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;2-1-3/h5-8,12,14,23H,3-4,9H2,1-2H3,(H,22,24);1H,(H,2,3)/t12-,14-;/m1./s1.

What are the key properties of 5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid?

5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid has a molecular weight of 514.98 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid is sourced from PubChem (CID 146472104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).