N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide

C17H17N3O5S — CID 133393290

IUPACN-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cccc(Nc2ccc(NC(=O)C3CC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5S/c1-26(24,25)15-4-2-3-14(16(15)20(22)23)18-12-7-9-13(10-8-12)19-17(21)11-5-6-11/h2-4,7-11,18H,5-6H2,1H3,(H,19,21)
InChIKeyIHIAUOURKTVWAR-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.09
Rot. Bonds6

About N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide

N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide (PubChem CID 133393290) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
PubChem CID133393290
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cccc(Nc2ccc(NC(=O)C3CC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5S/c1-26(24,25)15-4-2-3-14(16(15)20(22)23)18-12-7-9-13(10-8-12)19-17(21)11-5-6-11/h2-4,7-11,18H,5-6H2,1H3,(H,19,21)
InChIKeyIHIAUOURKTVWAR-UHFFFAOYSA-N
XLogP3.09
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(2,3-dimethylanilino)phenyl]cyclobutanecarboxamide
CID 112986454
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline
CID 133414078
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine
CID 133435611
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
N-[4-(2,3-dichloroanilino)phenyl]cyclopropanecarboxamide
CID 112989688
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341
N-[4-(2-methoxyanilino)phenyl]cyclopropanecarboxamide
CID 112987323
N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline
CID 133393633
2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
CID 133413844

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide (CID 133393290) is N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide is CS(=O)(=O)c1cccc(Nc2ccc(NC(=O)C3CC3)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide?
The InChIKey is IHIAUOURKTVWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-26(24,25)15-4-2-3-14(16(15)20(22)23)18-12-7-9-13(10-8-12)19-17(21)11-5-6-11/h2-4,7-11,18H,5-6H2,1H3,(H,19,21).
What are the key properties of N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide?
N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide has a molecular weight of 375.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 133393290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).