2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline

C26H25ClN6O4S — CID 175277644

IUPAC2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(N3CCC[C@@H]3C(N)=O)c2)S(=O)O)c1
InChIInChI=1S/C26H25ClN6O4S/c1-37-18-11-12-19(27)22(15-18)30-25-26(31-21-9-3-2-8-20(21)29-25)33(38(35)36)17-7-4-6-16(14-17)32-13-5-10-23(32)24(28)34/h2-4,6-9,11-12,14-15,23H,5,10,13H2,1H3,(H2,28,34)(H,29,30)(H,35,36)/t23-/m1/s1
InChIKeyOBHXWTKDPKZIDZ-HSZRJFAPSA-N
MW553.04 g/mol
LogP4.76
Rot. Bonds8

About 2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline

2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline (PubChem CID 175277644) has the molecular formula C26H25ClN6O4S and a molecular weight of 553.04 g/mol. Its IUPAC name is 2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline.

Molecular Properties

Compound Name2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
PubChem CID175277644
Molecular FormulaC26H25ClN6O4S
Molecular Weight553.04 g/mol
Exact Mass552.13
IUPAC Name2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(N3CCC[C@@H]3C(N)=O)c2)S(=O)O)c1
InChIInChI=1S/C26H25ClN6O4S/c1-37-18-11-12-19(27)22(15-18)30-25-26(31-21-9-3-2-8-20(21)29-25)33(38(35)36)17-7-4-6-16(14-17)32-13-5-10-23(32)24(28)34/h2-4,6-9,11-12,14-15,23H,5,10,13H2,1H3,(H2,28,34)(H,29,30)(H,35,36)/t23-/m1/s1
InChIKeyOBHXWTKDPKZIDZ-HSZRJFAPSA-N
XLogP4.76
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.04
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
CID 174679089
[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-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
CID 175279995
2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
CID 174609790
2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 174624329
2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
CID 174691244
3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 57448633
2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375131
2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 175269076
2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66924554
2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
CID 175266326

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline?
The IUPAC name of 2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline (CID 175277644) is 2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline.
What is the SMILES notation for 2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline?
The canonical SMILES for 2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline is COc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(N3CCC[C@@H]3C(N)=O)c2)S(=O)O)c1.
What is the InChIKey of 2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline?
The InChIKey is OBHXWTKDPKZIDZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25ClN6O4S/c1-37-18-11-12-19(27)22(15-18)30-25-26(31-21-9-3-2-8-20(21)29-25)33(38(35)36)17-7-4-6-16(14-17)32-13-5-10-23(32)24(28)34/h2-4,6-9,11-12,14-15,23H,5,10,13H2,1H3,(H2,28,34)(H,29,30)(H,35,36)/t23-/m1/s1.
What are the key properties of 2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline?
2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline has a molecular weight of 553.04 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline is sourced from PubChem (CID 175277644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).