N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide

C30H23ClN2O3S — CID 155666793

IUPACN-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C(c3cccc(Cl)c3)c3c[nH]c4ccccc34)oc3ccccc23)cc1
InChIInChI=1S/C30H23ClN2O3S/c1-19-13-15-22(16-14-19)37(34,35)33-29-24-10-3-5-12-27(24)36-30(29)28(20-7-6-8-21(31)17-20)25-18-32-26-11-4-2-9-23(25)26/h2-18,28,32-33H,1H3
InChIKeyCBASUCBBYLZQQI-UHFFFAOYSA-N
MW527.05 g/mol
LogP7.86
Rot. Bonds6

About N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide

N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide (PubChem CID 155666793) has the molecular formula C30H23ClN2O3S and a molecular weight of 527.05 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide
PubChem CID155666793
Molecular FormulaC30H23ClN2O3S
Molecular Weight527.05 g/mol
Exact Mass526.11
IUPAC NameN-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C(c3cccc(Cl)c3)c3c[nH]c4ccccc34)oc3ccccc23)cc1
InChIInChI=1S/C30H23ClN2O3S/c1-19-13-15-22(16-14-19)37(34,35)33-29-24-10-3-5-12-27(24)36-30(29)28(20-7-6-8-21(31)17-20)25-18-32-26-11-4-2-9-23(25)26/h2-18,28,32-33H,1H3
InChIKeyCBASUCBBYLZQQI-UHFFFAOYSA-N
XLogP7.86
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.05
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide
CID 155666797
N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 42994892
N-[2-[[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-phenylmethyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide
CID 175312869
N-[(2R)-2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 101158082
[3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate
CID 156789493
diethyl 2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 101463414
[3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate
CID 156789480
3-[1H-indol-3-yl(phenyl)methyl]-5-methyl-1H-indole
CID 25098654
3-chloro-N-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-N-methylbenzamide
CID 35182064
3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one
CID 102490093
2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 118711656
N-[2-(3-chlorophenyl)-2-(1H-pyrrol-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 11314836

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide (CID 155666793) is N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(C(c3cccc(Cl)c3)c3c[nH]c4ccccc34)oc3ccccc23)cc1.
What is the InChIKey of N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is CBASUCBBYLZQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O3S/c1-19-13-15-22(16-14-19)37(34,35)33-29-24-10-3-5-12-27(24)36-30(29)28(20-7-6-8-21(31)17-20)25-18-32-26-11-4-2-9-23(25)26/h2-18,28,32-33H,1H3.
What are the key properties of N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide?
N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 527.05 g/mol, XLogP of 7.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 155666793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).