(6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide

C23H19F7N2O6S2 — CID 177334193

IUPAC(6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide
SMILESCc1ccc(S(=O)(=O)n2cc(S(=O)(=O)Nc3cc(F)c(OC(F)F)cc3F)c3c2C[C@](O)(C(F)(F)F)CC3)cc1
InChIInChI=1S/C23H19F7N2O6S2/c1-12-2-4-13(5-3-12)40(36,37)32-11-20(14-6-7-22(33,10-18(14)32)23(28,29)30)39(34,35)31-17-8-16(25)19(9-15(17)24)38-21(26)27/h2-5,8-9,11,21,31,33H,6-7,10H2,1H3/t22-/m0/s1
InChIKeyFUCDYPDLSJVXEH-QFIPXVFZSA-N
MW616.53 g/mol
LogP4.50
Rot. Bonds7

About (6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide

(6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide (PubChem CID 177334193) has the molecular formula C23H19F7N2O6S2 and a molecular weight of 616.53 g/mol. Its IUPAC name is (6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide.

Molecular Properties

Compound Name(6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide
PubChem CID177334193
Molecular FormulaC23H19F7N2O6S2
Molecular Weight616.53 g/mol
Exact Mass616.06
IUPAC Name(6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide
SMILESCc1ccc(S(=O)(=O)n2cc(S(=O)(=O)Nc3cc(F)c(OC(F)F)cc3F)c3c2C[C@](O)(C(F)(F)F)CC3)cc1
InChIInChI=1S/C23H19F7N2O6S2/c1-12-2-4-13(5-3-12)40(36,37)32-11-20(14-6-7-22(33,10-18(14)32)23(28,29)30)39(34,35)31-17-8-16(25)19(9-15(17)24)38-21(26)27/h2-5,8-9,11,21,31,33H,6-7,10H2,1H3/t22-/m0/s1
InChIKeyFUCDYPDLSJVXEH-QFIPXVFZSA-N
XLogP4.50
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide?
The IUPAC name of (6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide (CID 177334193) is (6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide.
What is the SMILES notation for (6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide?
The canonical SMILES for (6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide is Cc1ccc(S(=O)(=O)n2cc(S(=O)(=O)Nc3cc(F)c(OC(F)F)cc3F)c3c2C[C@](O)(C(F)(F)F)CC3)cc1.
What is the InChIKey of (6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide?
The InChIKey is FUCDYPDLSJVXEH-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19F7N2O6S2/c1-12-2-4-13(5-3-12)40(36,37)32-11-20(14-6-7-22(33,10-18(14)32)23(28,29)30)39(34,35)31-17-8-16(25)19(9-15(17)24)38-21(26)27/h2-5,8-9,11,21,31,33H,6-7,10H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide?
(6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide has a molecular weight of 616.53 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide is sourced from PubChem (CID 177334193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).