3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine

C31H32N6O2S — CID 4919311

IUPAC3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCCCCCn1c(C(C)n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)nc2ccccc21
InChIInChI=1S/C31H32N6O2S/c1-4-5-10-19-36-26-14-9-8-13-25(26)35-30(36)21(3)37-29(32)28(40(38,39)22-17-15-20(2)16-18-22)27-31(37)34-24-12-7-6-11-23(24)33-27/h6-9,11-18,21H,4-5,10,19,32H2,1-3H3
InChIKeyAPYXPIDOCJFMOO-UHFFFAOYSA-N
MW552.70 g/mol
LogP6.46
Rot. Bonds8

About 3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine

3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 4919311) has the molecular formula C31H32N6O2S and a molecular weight of 552.70 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID4919311
Molecular FormulaC31H32N6O2S
Molecular Weight552.70 g/mol
Exact Mass552.23
IUPAC Name3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCCCCCn1c(C(C)n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)nc2ccccc21
InChIInChI=1S/C31H32N6O2S/c1-4-5-10-19-36-26-14-9-8-13-25(26)35-30(36)21(3)37-29(32)28(40(38,39)22-17-15-20(2)16-18-22)27-31(37)34-24-12-7-6-11-23(24)33-27/h6-9,11-18,21H,4-5,10,19,32H2,1-3H3
InChIKeyAPYXPIDOCJFMOO-UHFFFAOYSA-N
XLogP6.46
TPSA108.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3787408
1-(1-nonylbenzimidazol-2-yl)ethanamine
CID 82024716
N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
CID 3610024
3-(4-chlorophenyl)sulfonyl-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxalin-2-amine
CID 2007351
2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole
CID 18885264
2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate
CID 2015903
N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide
CID 46835097
N-[(1R)-1-(1-pentylbenzimidazol-2-yl)ethyl]acetamide
CID 7023918
N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide
CID 1399376
1-butyl-2-[(1S)-1-pyrrolidin-1-ylethyl]benzimidazole
CID 92735667
N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
CID 3851906
2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate
CID 2307717

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine (CID 4919311) is 3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine is CCCCCn1c(C(C)n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)nc2ccccc21.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is APYXPIDOCJFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2S/c1-4-5-10-19-36-26-14-9-8-13-25(26)35-30(36)21(3)37-29(32)28(40(38,39)22-17-15-20(2)16-18-22)27-31(37)34-24-12-7-6-11-23(24)33-27/h6-9,11-18,21H,4-5,10,19,32H2,1-3H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine?
3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 552.70 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-1-[1-(1-pentylbenzimidazol-2-yl)ethyl]pyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 4919311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).