N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide

C22H20N4O3S — CID 23847246

IUPACN-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide
SMILESC=CCn1c(NC(C)=O)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIInChI=1S/C22H20N4O3S/c1-4-13-26-21-19(24-17-7-5-6-8-18(17)25-21)20(22(26)23-15(3)27)30(28,29)16-11-9-14(2)10-12-16/h4-12H,1,13H2,2-3H3,(H,23,27)
InChIKeyHOSATUMDAAOGRV-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.87
Rot. Bonds5

About N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide

N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide (PubChem CID 23847246) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide
PubChem CID23847246
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide
SMILESC=CCn1c(NC(C)=O)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIInChI=1S/C22H20N4O3S/c1-4-13-26-21-19(24-17-7-5-6-8-18(17)25-21)20(22(26)23-15(3)27)30(28,29)16-11-9-14(2)10-12-16/h4-12H,1,13H2,2-3H3,(H,23,27)
InChIKeyHOSATUMDAAOGRV-UHFFFAOYSA-N
XLogP3.87
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
CID 2067277
N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
CID 3610024
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]-4-methylbenzenesulfonamide
CID 3787408
4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
CID 3947391
N-[3-(4-methylphenyl)sulfonyl-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide
CID 987567
3-(3-chlorophenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-amine
CID 2008908
ethyl 2-(propanoylamino)-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 23732155
N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
CID 99672178
methyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 705178
2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate
CID 2015903
2-amino-N-phenyl-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 659479

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide?
The IUPAC name of N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide (CID 23847246) is N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide.
What is the SMILES notation for N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide?
The canonical SMILES for N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide is C=CCn1c(NC(C)=O)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21.
What is the InChIKey of N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide?
The InChIKey is HOSATUMDAAOGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-4-13-26-21-19(24-17-7-5-6-8-18(17)25-21)20(22(26)23-15(3)27)30(28,29)16-11-9-14(2)10-12-16/h4-12H,1,13H2,2-3H3,(H,23,27).
What are the key properties of N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide?
N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide has a molecular weight of 420.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide is sourced from PubChem (CID 23847246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).