N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide

C17H15ClN4O4S — CID 22201790

IUPACN-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O4S/c1-12-9-17(19-21(12)11-13-5-7-14(18)8-6-13)20-27(25,26)16-4-2-3-15(10-16)22(23)24/h2-10H,11H2,1H3,(H,19,20)
InChIKeyBMVFNDIRALGHGK-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.60
Rot. Bonds6

About N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide

N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide (PubChem CID 22201790) has the molecular formula C17H15ClN4O4S and a molecular weight of 406.85 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide
PubChem CID22201790
Molecular FormulaC17H15ClN4O4S
Molecular Weight406.85 g/mol
Exact Mass406.05
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O4S/c1-12-9-17(19-21(12)11-13-5-7-14(18)8-6-13)20-27(25,26)16-4-2-3-15(10-16)22(23)24/h2-10H,11H2,1H3,(H,19,20)
InChIKeyBMVFNDIRALGHGK-UHFFFAOYSA-N
XLogP3.60
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
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-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 22201773
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22201837
2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide
CID 22201809
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22204637
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]quinoline-8-sulfonamide
CID 22201794
N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 19337445
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22203608
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide
CID 22206344
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 3461129
N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779741

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide (CID 22201790) is N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide?
The InChIKey is BMVFNDIRALGHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S/c1-12-9-17(19-21(12)11-13-5-7-14(18)8-6-13)20-27(25,26)16-4-2-3-15(10-16)22(23)24/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide?
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide has a molecular weight of 406.85 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 22201790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).