N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

C22H21ClN4O8S2 — CID 5025306

IUPACN-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H21ClN4O8S2/c1-35-21-12-9-16(27(29)30)13-20(21)26(36(2,31)32)14-22(28)24-15-7-10-17(11-8-15)37(33,34)25-19-6-4-3-5-18(19)23/h3-13,25H,14H2,1-2H3,(H,24,28)
InChIKeyPXMYJTFDQCNCMN-UHFFFAOYSA-N
MW569.02 g/mol
LogP3.46
Rot. Bonds10

About N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 5025306) has the molecular formula C22H21ClN4O8S2 and a molecular weight of 569.02 g/mol. Its IUPAC name is N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID5025306
Molecular FormulaC22H21ClN4O8S2
Molecular Weight569.02 g/mol
Exact Mass568.05
IUPAC NameN-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H21ClN4O8S2/c1-35-21-12-9-16(27(29)30)13-20(21)26(36(2,31)32)14-22(28)24-15-7-10-17(11-8-15)37(33,34)25-19-6-4-3-5-18(19)23/h3-13,25H,14H2,1-2H3,(H,24,28)
InChIKeyPXMYJTFDQCNCMN-UHFFFAOYSA-N
XLogP3.46
TPSA165.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.02
LogP ≤ 53.46
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-phenoxyphenyl)acetamide
CID 2224817
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880107
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methoxyphenyl)acetamide
CID 3271893
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methylphenyl)acetamide
CID 1266049
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 2977453
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 1319518
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 28589582
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880562
N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 2301794
2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide
CID 42971209
2-(2-chloro-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1310728

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (CID 5025306) is N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is PXMYJTFDQCNCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O8S2/c1-35-21-12-9-16(27(29)30)13-20(21)26(36(2,31)32)14-22(28)24-15-7-10-17(11-8-15)37(33,34)25-19-6-4-3-5-18(19)23/h3-13,25H,14H2,1-2H3,(H,24,28).
What are the key properties of N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 569.02 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 5025306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).