4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide

C31H28N2O4S2 — CID 138969292

IUPAC4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](/C=C/c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C31H28N2O4S2/c1-23-12-17-27(18-13-23)38(34,35)32-30(25-8-4-3-5-9-25)21-16-26-22-33(31-11-7-6-10-29(26)31)39(36,37)28-19-14-24(2)15-20-28/h3-22,30,32H,1-2H3/b21-16+/t30-/m1/s1
InChIKeyTUPQKFQIJYMTAI-HNLAZJLASA-N
MW556.71 g/mol
LogP6.23
Rot. Bonds8

About 4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide

4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide (PubChem CID 138969292) has the molecular formula C31H28N2O4S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide
PubChem CID138969292
Molecular FormulaC31H28N2O4S2
Molecular Weight556.71 g/mol
Exact Mass556.15
IUPAC Name4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](/C=C/c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C31H28N2O4S2/c1-23-12-17-27(18-13-23)38(34,35)32-30(25-8-4-3-5-9-25)21-16-26-22-33(31-11-7-6-10-29(26)31)39(36,37)28-19-14-24(2)15-20-28/h3-22,30,32H,1-2H3/b21-16+/t30-/m1/s1
InChIKeyTUPQKFQIJYMTAI-HNLAZJLASA-N
XLogP6.23
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106
2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 4249308
(Z)-2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 2372285
1-(4-bromophenyl)sulfonylindole-3-carbaldehyde
CID 87179756
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494
tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 11406457

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide (CID 138969292) is 4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](/C=C/c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide?
The InChIKey is TUPQKFQIJYMTAI-HNLAZJLASA-N. The full InChI is InChI=1S/C31H28N2O4S2/c1-23-12-17-27(18-13-23)38(34,35)32-30(25-8-4-3-5-9-25)21-16-26-22-33(31-11-7-6-10-29(26)31)39(36,37)28-19-14-24(2)15-20-28/h3-22,30,32H,1-2H3/b21-16+/t30-/m1/s1.
What are the key properties of 4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide?
4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide has a molecular weight of 556.71 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide is sourced from PubChem (CID 138969292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).