2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide

C25H22ClN3O5S — CID 30173867

IUPAC2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2cc3ccc(OC)cc3nc2Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22ClN3O5S/c1-33-19-12-9-18(10-13-19)29(35(31,32)21-6-4-3-5-7-21)16-24(30)27-23-14-17-8-11-20(34-2)15-22(17)28-25(23)26/h3-15H,16H2,1-2H3,(H,27,30)
InChIKeyVJBKFDBBIBDMIT-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.74
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide (PubChem CID 30173867) has the molecular formula C25H22ClN3O5S and a molecular weight of 511.99 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide
PubChem CID30173867
Molecular FormulaC25H22ClN3O5S
Molecular Weight511.99 g/mol
Exact Mass511.10
IUPAC Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2cc3ccc(OC)cc3nc2Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22ClN3O5S/c1-33-19-12-9-18(10-13-19)29(35(31,32)21-6-4-3-5-7-21)16-24(30)27-23-14-17-8-11-20(34-2)15-22(17)28-25(23)26/h3-15H,16H2,1-2H3,(H,27,30)
InChIKeyVJBKFDBBIBDMIT-UHFFFAOYSA-N
XLogP4.74
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 94838495
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 98103073
N-(2,5-dimethoxyphenyl)-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1098083
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-phenylacetamide
CID 1334368
2-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-N-phenylacetamide
CID 4882632
N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 124534853
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(2,5-dimethoxyphenyl)acetamide
CID 126033857
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 98103035
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 1295912
N-(4-chlorophenyl)-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1099949
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43892463
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(2,3-dichlorophenyl)acetamide
CID 21372845

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide (CID 30173867) is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide is COc1ccc(N(CC(=O)Nc2cc3ccc(OC)cc3nc2Cl)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide?
The InChIKey is VJBKFDBBIBDMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S/c1-33-19-12-9-18(10-13-19)29(35(31,32)21-6-4-3-5-7-21)16-24(30)27-23-14-17-8-11-20(34-2)15-22(17)28-25(23)26/h3-15H,16H2,1-2H3,(H,27,30).
What are the key properties of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide?
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide has a molecular weight of 511.99 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-chloro-7-methoxyquinolin-3-yl)acetamide is sourced from PubChem (CID 30173867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).