N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide

C31H24N4O3S — CID 3829586

IUPACN-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
SMILESCC(c1ccccc1)n1c(NC(=O)c2ccccc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/C31H24N4O3S/c1-21(22-13-5-2-6-14-22)35-29-27(32-25-19-11-12-20-26(25)33-29)28(39(37,38)24-17-9-4-10-18-24)30(35)34-31(36)23-15-7-3-8-16-23/h2-21H,1H3,(H,34,36)
InChIKeySMFAAGOVUOIBCJ-UHFFFAOYSA-N
MW532.63 g/mol
LogP6.28
Rot. Bonds6

About N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide

N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide (PubChem CID 3829586) has the molecular formula C31H24N4O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
PubChem CID3829586
Molecular FormulaC31H24N4O3S
Molecular Weight532.63 g/mol
Exact Mass532.16
IUPAC NameN-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
SMILESCC(c1ccccc1)n1c(NC(=O)c2ccccc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/C31H24N4O3S/c1-21(22-13-5-2-6-14-22)35-29-27(32-25-19-11-12-20-26(25)33-29)28(39(37,38)24-17-9-4-10-18-24)30(35)34-31(36)23-15-7-3-8-16-23/h2-21H,1H3,(H,34,36)
InChIKeySMFAAGOVUOIBCJ-UHFFFAOYSA-N
XLogP6.28
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
CID 154880762
N-[3-(4-methylphenyl)sulfonyl-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide
CID 987567
5-bromo-N-[3-(4-methylphenyl)sulfonyl-1-[(1R)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide
CID 98308976
1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 2035831
N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
CID 3627976
N-[3-cyano-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide
CID 3704961
N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide
CID 4101144
N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide
CID 46835097
N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
CID 3851906
N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide
CID 23847246
N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
CID 99672178
2-amino-N-[(1R)-1-phenylethyl]-1-(4-sulfamoylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2025838

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
The IUPAC name of N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide (CID 3829586) is N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide is CC(c1ccccc1)n1c(NC(=O)c2ccccc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21.
What is the InChIKey of N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
The InChIKey is SMFAAGOVUOIBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O3S/c1-21(22-13-5-2-6-14-22)35-29-27(32-25-19-11-12-20-26(25)33-29)28(39(37,38)24-17-9-4-10-18-24)30(35)34-31(36)23-15-7-3-8-16-23/h2-21H,1H3,(H,34,36).
What are the key properties of N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide has a molecular weight of 532.63 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide is sourced from PubChem (CID 3829586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).