5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C26H27F6N5O3S — CID 139433605

IUPAC5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1OC(F)F
InChIInChI=1S/C26H27F6N5O3S/c1-37(2)21-11-16(15-4-3-5-17(10-15)26(30,31)32)6-7-19(21)35-20-12-18(27)23(13-22(20)40-25(28)29)41(38,39)36-24-8-9-33-14-34-24/h3-5,8-10,12-14,16,19,21,25,35H,6-7,11H2,1-2H3,(H,33,34,36)/t16-,19-,21-/m0/s1
InChIKeyCPGVCENSNKQVCS-LRQRDZAKSA-N
MW603.59 g/mol
LogP5.72
Rot. Bonds9

About 5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433605) has the molecular formula C26H27F6N5O3S and a molecular weight of 603.59 g/mol. Its IUPAC name is 5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433605
Molecular FormulaC26H27F6N5O3S
Molecular Weight603.59 g/mol
Exact Mass603.17
IUPAC Name5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1OC(F)F
InChIInChI=1S/C26H27F6N5O3S/c1-37(2)21-11-16(15-4-3-5-17(10-15)26(30,31)32)6-7-19(21)35-20-12-18(27)23(13-22(20)40-25(28)29)41(38,39)36-24-8-9-33-14-34-24/h3-5,8-10,12-14,16,19,21,25,35H,6-7,11H2,1-2H3,(H,33,34,36)/t16-,19-,21-/m0/s1
InChIKeyCPGVCENSNKQVCS-LRQRDZAKSA-N
XLogP5.72
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.59
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Related Compounds

4-(2-cyano-4-(trifluoromethyl)phenyl)-N-(pyrimidin-4-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-sulfonamide
CID 71711696
N-pyrimidin-4-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 89761742
US10668067, Example 1-81
CID 134201237
US10668067, Example 1-85
CID 134201294
US10668067, Example 1-87
CID 134201301
US10457654, Example 225
CID 134429686
N-[2-(dimethylamino)ethyl]-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 139390037
US11028075, Example 61
CID 139433460
US11028075, Example 47
CID 139433613
US11028075, Example 2
CID 139433665
US11028075, Example 19
CID 139433681
US11028075, Example 70
CID 139444076

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433605) is 5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1OC(F)F.
What is the InChIKey of 5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is CPGVCENSNKQVCS-LRQRDZAKSA-N. The full InChI is InChI=1S/C26H27F6N5O3S/c1-37(2)21-11-16(15-4-3-5-17(10-15)26(30,31)32)6-7-19(21)35-20-12-18(27)23(13-22(20)40-25(28)29)41(38,39)36-24-8-9-33-14-34-24/h3-5,8-10,12-14,16,19,21,25,35H,6-7,11H2,1-2H3,(H,33,34,36)/t16-,19-,21-/m0/s1.
What are the key properties of 5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 603.59 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).