N-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide

C46H38F6N4O4S2 — CID 139118329

IUPACN-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)cc1.Cc1ccc(S(=O)(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/2C23H19F3N2O2S/c2*1-15-6-12-18(13-7-15)31(29,30)28-22(16-8-10-17(11-9-16)23(24,25)26)20-14-27-21-5-3-2-4-19(20)21/h2*2-14,22,27-28H,1H3/t2*22-/m00/s1
InChIKeyQLWMTDCAWYFFQQ-DKHSGRLGSA-N
MW888.96 g/mol
LogP11.13
Rot. Bonds10

About N-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide

N-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 139118329) has the molecular formula C46H38F6N4O4S2 and a molecular weight of 888.96 g/mol. Its IUPAC name is N-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
PubChem CID139118329
Molecular FormulaC46H38F6N4O4S2
Molecular Weight888.96 g/mol
Exact Mass888.22
IUPAC NameN-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)cc1.Cc1ccc(S(=O)(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/2C23H19F3N2O2S/c2*1-15-6-12-18(13-7-15)31(29,30)28-22(16-8-10-17(11-9-16)23(24,25)26)20-14-27-21-5-3-2-4-19(20)21/h2*2-14,22,27-28H,1H3/t2*22-/m00/s1
InChIKeyQLWMTDCAWYFFQQ-DKHSGRLGSA-N
XLogP11.13
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.96
LogP ≤ 511.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-(3-Indolyl)ethyl)-P-toluenesulfonamide
CID 2737722
pyrrolidinylindole, (R)-5b
CID 11351089
N-[2-(1H-Indol-3-yl)-ethyl]4-pentyl-benzenesulfonamide
CID 3775371
N-[2-(1H-indol-3-yl)ethyl]-4-(2-methylphenyl)benzene-1-sulfonamide
CID 24825381
N-[2-(1H-indol-3-yl)ethyl]-4-(3-methylphenyl)benzene-1-sulfonamide
CID 24825382
4-(4-ethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825383
N-[2-(1H-indol-3-yl)ethyl]-4-[4-(propan-2-yl)phenyl]benzene-1-sulfonamide
CID 24825384
4-(4-butylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825385
N-[2-(1H-indol-3-yl)ethyl]-4-[4-(2-methylpropyl)phenyl]benzene-1-sulfonamide
CID 24825386
4-(4-tert-butylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825387
N-[3-(1H-indol-3-yl)propyl]-4-pentylbenzene-1-sulfonamide
CID 24825393
N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzene-1-sulfonamide
CID 24825394

Frequently Asked Questions

What is the IUPAC name of N-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide (CID 139118329) is N-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)cc1.Cc1ccc(S(=O)(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is QLWMTDCAWYFFQQ-DKHSGRLGSA-N. The full InChI is InChI=1S/2C23H19F3N2O2S/c2*1-15-6-12-18(13-7-15)31(29,30)28-22(16-8-10-17(11-9-16)23(24,25)26)20-14-27-21-5-3-2-4-19(20)21/h2*2-14,22,27-28H,1H3/t2*22-/m00/s1.
What are the key properties of N-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide?
N-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 888.96 g/mol, XLogP of 11.13, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139118329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).