2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide

C21H24N4O7S — CID 2977453

IUPAC2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O
InChIInChI=1S/C21H24N4O7S/c1-32-19-10-9-15(25(28)29)13-18(19)24(33(2,30)31)14-20(26)22-17-8-4-3-7-16(17)21(27)23-11-5-6-12-23/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,22,26)
InChIKeyUWNHKJNWQYTLOY-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.24
Rot. Bonds8

About 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 2977453) has the molecular formula C21H24N4O7S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
PubChem CID2977453
Molecular FormulaC21H24N4O7S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O
InChIInChI=1S/C21H24N4O7S/c1-32-19-10-9-15(25(28)29)13-18(19)24(33(2,30)31)14-20(26)22-17-8-4-3-7-16(17)21(27)23-11-5-6-12-23/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,22,26)
InChIKeyUWNHKJNWQYTLOY-UHFFFAOYSA-N
XLogP2.24
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 19061705
N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 2301794
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 17313016
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 5025306
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126183245
dimethyl 2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126414254
2-(N-methylsulfonyl-3-nitroanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 2957206
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 55639592
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-phenoxyphenyl)acetamide
CID 2224817
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methylphenyl)acetamide
CID 1266049
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methoxyphenyl)acetamide
CID 3271893

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 2977453) is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O.
What is the InChIKey of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The InChIKey is UWNHKJNWQYTLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O7S/c1-32-19-10-9-15(25(28)29)13-18(19)24(33(2,30)31)14-20(26)22-17-8-4-3-7-16(17)21(27)23-11-5-6-12-23/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,22,26).
What are the key properties of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 476.51 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 2977453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).