4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide

C27H30N2O3S — CID 24825398

IUPAC4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H30N2O3S/c1-3-4-7-20-10-16-23(17-11-20)33(30,31)28-19-18-25-24-8-5-6-9-26(24)29-27(25)21-12-14-22(32-2)15-13-21/h5-6,8-17,28-29H,3-4,7,18-19H2,1-2H3
InChIKeyXXALMGXCIVOLJY-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.71
Rot. Bonds10

About 4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide

4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide (PubChem CID 24825398) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide
PubChem CID24825398
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H30N2O3S/c1-3-4-7-20-10-16-23(17-11-20)33(30,31)28-19-18-25-24-8-5-6-9-26(24)29-27(25)21-12-14-22(32-2)15-13-21/h5-6,8-17,28-29H,3-4,7,18-19H2,1-2H3
InChIKeyXXALMGXCIVOLJY-UHFFFAOYSA-N
XLogP5.71
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide (CID 24825398) is 4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide is CCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of 4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is XXALMGXCIVOLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-3-4-7-20-10-16-23(17-11-20)33(30,31)28-19-18-25-24-8-5-6-9-26(24)29-27(25)21-12-14-22(32-2)15-13-21/h5-6,8-17,28-29H,3-4,7,18-19H2,1-2H3.
What are the key properties of 4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide?
4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 462.62 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 24825398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).