N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide

C60H56N4O4S2 — CID 139148652

IUPACN-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@](C)(c2ccccc2)c2cn(Cc3ccccc3)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)N[C@](C)(c2ccccc2)c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/2C30H28N2O2S/c2*1-23-17-19-26(20-18-23)35(33,34)31-30(2,25-13-7-4-8-14-25)28-22-32(21-24-11-5-3-6-12-24)29-16-10-9-15-27(28)29/h2*3-20,22,31H,21H2,1-2H3/t2*30-/m11/s1
InChIKeyBABPQSYNHQDIFF-OQSVIDKASA-N
MW961.27 g/mol
LogP12.48
Rot. Bonds14

About N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide

N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 139148652) has the molecular formula C60H56N4O4S2 and a molecular weight of 961.27 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID139148652
Molecular FormulaC60H56N4O4S2
Molecular Weight961.27 g/mol
Exact Mass960.37
IUPAC NameN-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@](C)(c2ccccc2)c2cn(Cc3ccccc3)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)N[C@](C)(c2ccccc2)c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/2C30H28N2O2S/c2*1-23-17-19-26(20-18-23)35(33,34)31-30(2,25-13-7-4-8-14-25)28-22-32(21-24-11-5-3-6-12-24)29-16-10-9-15-27(28)29/h2*3-20,22,31H,21H2,1-2H3/t2*30-/m11/s1
InChIKeyBABPQSYNHQDIFF-OQSVIDKASA-N
XLogP12.48
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.27
LogP ≤ 512.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-benzylindol-3-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 3641081
N-[(1R)-1-(4-methoxyphenyl)-1-phenylethyl]-4-methylbenzenesulfonamide
CID 102049077
1-[[4-(difluoromethoxy)phenyl]methyl]-N-(4-methylphenyl)sulfonylindole-3-carboxamide
CID 175472714
4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid
CID 73292047
4-methyl-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)benzenesulfonamide
CID 75458388
1-benzyl-3-methylindole;ethane
CID 145343697
N-[1-(benzylamino)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
CID 25037551
N-benzyl-2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetamide
CID 16935583
N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 102334571
N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 21032380
N-(1-benzylbenzimidazol-5-yl)-4-methylbenzenesulfonamide
CID 1373136
4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide
CID 135011413

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide (CID 139148652) is N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@](C)(c2ccccc2)c2cn(Cc3ccccc3)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)N[C@](C)(c2ccccc2)c2cn(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is BABPQSYNHQDIFF-OQSVIDKASA-N. The full InChI is InChI=1S/2C30H28N2O2S/c2*1-23-17-19-26(20-18-23)35(33,34)31-30(2,25-13-7-4-8-14-25)28-22-32(21-24-11-5-3-6-12-24)29-16-10-9-15-27(28)29/h2*3-20,22,31H,21H2,1-2H3/t2*30-/m11/s1.
What are the key properties of N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide?
N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 961.27 g/mol, XLogP of 12.48, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139148652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).