4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide

C16H13ClN4O4S — CID 78889910

IUPAC4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H13ClN4O4S/c17-12-6-7-16(15(10-12)21(22)23)26(24,25)18-11-13-8-9-20(19-13)14-4-2-1-3-5-14/h1-10,18H,11H2
InChIKeyXBRNIIQSVQCSCY-UHFFFAOYSA-N
MW392.82 g/mol
LogP2.91
Rot. Bonds6

About 4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide

4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide (PubChem CID 78889910) has the molecular formula C16H13ClN4O4S and a molecular weight of 392.82 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide
PubChem CID78889910
Molecular FormulaC16H13ClN4O4S
Molecular Weight392.82 g/mol
Exact Mass392.03
IUPAC Name4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H13ClN4O4S/c17-12-6-7-16(15(10-12)21(22)23)26(24,25)18-11-13-8-9-20(19-13)14-4-2-1-3-5-14/h1-10,18H,11H2
InChIKeyXBRNIIQSVQCSCY-UHFFFAOYSA-N
XLogP2.91
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 52.91
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

4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 37262748
3-chloro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide
CID 78889859
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22203897
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate
CID 172616311
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331
2,4-dinitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 71606096
5-methyl-N-[(1-phenylpyrazol-3-yl)methyl]thiophene-2-sulfonamide
CID 78889870
4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide
CID 55913910
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
4-chloro-2-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 4227983
5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine
CID 133277853

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide (CID 78889910) is 4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide is O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCc1ccn(-c2ccccc2)n1.
What is the InChIKey of 4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is XBRNIIQSVQCSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4S/c17-12-6-7-16(15(10-12)21(22)23)26(24,25)18-11-13-8-9-20(19-13)14-4-2-1-3-5-14/h1-10,18H,11H2.
What are the key properties of 4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide?
4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 392.82 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 78889910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).