N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

C19H17ClN4O6S — CID 19522306

IUPACN-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(NC(=O)Cn2cc([N+](=O)[O-])c(C)n2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H17ClN4O6S/c1-12-18(24(26)27)10-23(22-12)11-19(25)21-14-7-15(30-2)9-17(8-14)31(28,29)16-5-3-13(20)4-6-16/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyAJCPMPARWBXXMS-UHFFFAOYSA-N
MW464.89 g/mol
LogP3.23
Rot. Bonds7

About N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19522306) has the molecular formula C19H17ClN4O6S and a molecular weight of 464.89 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19522306
Molecular FormulaC19H17ClN4O6S
Molecular Weight464.89 g/mol
Exact Mass464.06
IUPAC NameN-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(NC(=O)Cn2cc([N+](=O)[O-])c(C)n2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H17ClN4O6S/c1-12-18(24(26)27)10-23(22-12)11-19(25)21-14-7-15(30-2)9-17(8-14)31(28,29)16-5-3-13(20)4-6-16/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyAJCPMPARWBXXMS-UHFFFAOYSA-N
XLogP3.23
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 53.23
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'}

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Related Compounds

N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568182
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516690
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19550046
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 17026778
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
CID 19543847
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522119
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19487420
N-(2-chloro-5-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522188
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485123
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-ethylpyrazole-4-carboxamide
CID 19281153
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
CID 19554290

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (CID 19522306) is N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is COc1cc(NC(=O)Cn2cc([N+](=O)[O-])c(C)n2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is AJCPMPARWBXXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O6S/c1-12-18(24(26)27)10-23(22-12)11-19(25)21-14-7-15(30-2)9-17(8-14)31(28,29)16-5-3-13(20)4-6-16/h3-10H,11H2,1-2H3,(H,21,25).
What are the key properties of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 464.89 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19522306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).