2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

C25H26N4O8S2 — CID 43902176

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N4O8S2/c1-37-24-14-13-22(38(33,34)27-15-5-6-16-27)17-23(24)26-25(30)18-28(19-9-11-20(12-10-19)29(31)32)39(35,36)21-7-3-2-4-8-21/h2-4,7-14,17H,5-6,15-16,18H2,1H3,(H,26,30)
InChIKeyQMAYGXNOBOIGGU-UHFFFAOYSA-N
MW574.64 g/mol
LogP3.22
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 43902176) has the molecular formula C25H26N4O8S2 and a molecular weight of 574.64 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID43902176
Molecular FormulaC25H26N4O8S2
Molecular Weight574.64 g/mol
Exact Mass574.12
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N4O8S2/c1-37-24-14-13-22(38(33,34)27-15-5-6-16-27)17-23(24)26-25(30)18-28(19-9-11-20(12-10-19)29(31)32)39(35,36)21-7-3-2-4-8-21/h2-4,7-14,17H,5-6,15-16,18H2,1H3,(H,26,30)
InChIKeyQMAYGXNOBOIGGU-UHFFFAOYSA-N
XLogP3.22
TPSA156.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.64
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide 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-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43893310
2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43901819
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43905601
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892534
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 43902177
2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43891904
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43902144
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892818
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892621
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43893845
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892043
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43893702

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 43902176) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is QMAYGXNOBOIGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O8S2/c1-37-24-14-13-22(38(33,34)27-15-5-6-16-27)17-23(24)26-25(30)18-28(19-9-11-20(12-10-19)29(31)32)39(35,36)21-7-3-2-4-8-21/h2-4,7-14,17H,5-6,15-16,18H2,1H3,(H,26,30).
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 574.64 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 43902176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).