N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide

C26H22BrN5O3S — CID 1399376

IUPACN-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide
SMILESCc1ccc(S(=O)(=O)c2c(N)n(CCNC(=O)c3cccc(Br)c3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C26H22BrN5O3S/c1-16-9-11-19(12-10-16)36(34,35)23-22-25(31-21-8-3-2-7-20(21)30-22)32(24(23)28)14-13-29-26(33)17-5-4-6-18(27)15-17/h2-12,15H,13-14,28H2,1H3,(H,29,33)
InChIKeyUMDXZXVIMAWNCW-UHFFFAOYSA-N
MW564.47 g/mol
LogP4.50
Rot. Bonds6

About N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide

N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide (PubChem CID 1399376) has the molecular formula C26H22BrN5O3S and a molecular weight of 564.47 g/mol. Its IUPAC name is N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide
PubChem CID1399376
Molecular FormulaC26H22BrN5O3S
Molecular Weight564.47 g/mol
Exact Mass563.06
IUPAC NameN-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide
SMILESCc1ccc(S(=O)(=O)c2c(N)n(CCNC(=O)c3cccc(Br)c3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C26H22BrN5O3S/c1-16-9-11-19(12-10-16)36(34,35)23-22-25(31-21-8-3-2-7-20(21)30-22)32(24(23)28)14-13-29-26(33)17-5-4-6-18(27)15-17/h2-12,15H,13-14,28H2,1H3,(H,29,33)
InChIKeyUMDXZXVIMAWNCW-UHFFFAOYSA-N
XLogP4.50
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-3-bromobenzamide
CID 2383933
2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate
CID 2015903
2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate
CID 2307717
3-[(3-bromobenzoyl)amino]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 112832627
N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide
CID 46835097
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 26444132
2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate
CID 4919795
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
1-benzyl-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 3982843
4-methyl-N-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]benzamide
CID 53063067
N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3787408

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide?
The IUPAC name of N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide (CID 1399376) is N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide.
What is the SMILES notation for N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide?
The canonical SMILES for N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide is Cc1ccc(S(=O)(=O)c2c(N)n(CCNC(=O)c3cccc(Br)c3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide?
The InChIKey is UMDXZXVIMAWNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O3S/c1-16-9-11-19(12-10-16)36(34,35)23-22-25(31-21-8-3-2-7-20(21)30-22)32(24(23)28)14-13-29-26(33)17-5-4-6-18(27)15-17/h2-12,15H,13-14,28H2,1H3,(H,29,33).
What are the key properties of N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide?
N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide has a molecular weight of 564.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide is sourced from PubChem (CID 1399376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).