2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline

C27H27ClN6O4S — CID 174679089

IUPAC2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(N(C(N)=O)C3CCCC3)c2)S(=O)O)c1
InChIInChI=1S/C27H27ClN6O4S/c1-38-20-13-14-21(28)24(16-20)31-25-26(32-23-12-5-4-11-22(23)30-25)34(39(36)37)19-10-6-9-18(15-19)33(27(29)35)17-7-2-3-8-17/h4-6,9-17H,2-3,7-8H2,1H3,(H2,29,35)(H,30,31)(H,36,37)
InChIKeyFWYIJXDEDZKSTE-UHFFFAOYSA-N
MW567.07 g/mol
LogP6.14
Rot. Bonds8

About 2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline

2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline (PubChem CID 174679089) has the molecular formula C27H27ClN6O4S and a molecular weight of 567.07 g/mol. Its IUPAC name is 2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline.

Molecular Properties

Compound Name2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
PubChem CID174679089
Molecular FormulaC27H27ClN6O4S
Molecular Weight567.07 g/mol
Exact Mass566.15
IUPAC Name2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(N(C(N)=O)C3CCCC3)c2)S(=O)O)c1
InChIInChI=1S/C27H27ClN6O4S/c1-38-20-13-14-21(28)24(16-20)31-25-26(32-23-12-5-4-11-22(23)30-25)34(39(36)37)19-10-6-9-18(15-19)33(27(29)35)17-7-2-3-8-17/h4-6,9-17H,2-3,7-8H2,1H3,(H2,29,35)(H,30,31)(H,36,37)
InChIKeyFWYIJXDEDZKSTE-UHFFFAOYSA-N
XLogP6.14
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.07
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline 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

2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
CID 175277644
[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium
CID 175280002
2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline
CID 174691319
2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
CID 175279995
2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375131
2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
CID 174609790
2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
CID 174691244
2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
CID 175266326
3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 57448633
(2R)-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 57448475
N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide
CID 57448635

Frequently Asked Questions

What is the IUPAC name of 2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline?
The IUPAC name of 2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline (CID 174679089) is 2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline.
What is the SMILES notation for 2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline?
The canonical SMILES for 2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline is COc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(N(C(N)=O)C3CCCC3)c2)S(=O)O)c1.
What is the InChIKey of 2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline?
The InChIKey is FWYIJXDEDZKSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4S/c1-38-20-13-14-21(28)24(16-20)31-25-26(32-23-12-5-4-11-22(23)30-25)34(39(36)37)19-10-6-9-18(15-19)33(27(29)35)17-7-2-3-8-17/h4-6,9-17H,2-3,7-8H2,1H3,(H2,29,35)(H,30,31)(H,36,37).
What are the key properties of 2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline?
2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline has a molecular weight of 567.07 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline is sourced from PubChem (CID 174679089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).