N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide

C27H26N4O4S2 — CID 3787408

IUPACN-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide
SMILESCCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/C27H26N4O4S2/c1-3-4-18-31-26-24(28-22-12-8-9-13-23(22)29-26)25(36(32,33)20-10-6-5-7-11-20)27(31)30-37(34,35)21-16-14-19(2)15-17-21/h5-17,30H,3-4,18H2,1-2H3
InChIKeyGSTUDAFDHQFXPN-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.33
Rot. Bonds8

About N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide

N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 3787408) has the molecular formula C27H26N4O4S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide
PubChem CID3787408
Molecular FormulaC27H26N4O4S2
Molecular Weight534.66 g/mol
Exact Mass534.14
IUPAC NameN-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide
SMILESCCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/C27H26N4O4S2/c1-3-4-18-31-26-24(28-22-12-8-9-13-23(22)29-26)25(36(32,33)20-10-6-5-7-11-20)27(31)30-37(34,35)21-16-14-19(2)15-17-21/h5-17,30H,3-4,18H2,1-2H3
InChIKeyGSTUDAFDHQFXPN-UHFFFAOYSA-N
XLogP5.33
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
CID 3851906
4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
CID 3947391
N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide
CID 46835097
N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
CID 3610024
4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
CID 1394595
4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
CID 1396309
3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine
CID 4919311
N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide
CID 23847246
(E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
CID 2067277
N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
CID 99672178
4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide
CID 3753594
4-methyl-N-[3-(pentylamino)quinoxalin-2-yl]benzenesulfonamide
CID 3340734

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide (CID 3787408) is N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide is CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21.
What is the InChIKey of N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is GSTUDAFDHQFXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S2/c1-3-4-18-31-26-24(28-22-12-8-9-13-23(22)29-26)25(36(32,33)20-10-6-5-7-11-20)27(31)30-37(34,35)21-16-14-19(2)15-17-21/h5-17,30H,3-4,18H2,1-2H3.
What are the key properties of N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide?
N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 534.66 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3787408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).