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

C16H13ClN4O4S — CID 37262748

IUPAC4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H13ClN4O4S/c17-13-6-7-16(15(8-13)21(22)23)26(24,25)19-10-12-9-18-20(11-12)14-4-2-1-3-5-14/h1-9,11,19H,10H2
InChIKeyFOKNFDTZEWEFLC-UHFFFAOYSA-N
MW392.82 g/mol
LogP2.91
Rot. Bonds6

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

4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 37262748) 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-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID37262748
Molecular FormulaC16H13ClN4O4S
Molecular Weight392.82 g/mol
Exact Mass392.03
IUPAC Name4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H13ClN4O4S/c17-13-6-7-16(15(8-13)21(22)23)26(24,25)19-10-12-9-18-20(11-12)14-4-2-1-3-5-14/h1-9,11,19H,10H2
InChIKeyFOKNFDTZEWEFLC-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-3-yl)methyl]benzenesulfonamide
CID 78889910
2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 31841722
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 16962865
(E)-2-(4-chlorophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]ethenesulfonamide
CID 31841750
4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide
CID 55913910
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22203897
5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 62158520
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
N-[(1-phenylpyrazol-4-yl)methyl]propane-1-sulfonamide
CID 61383755
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine
CID 16605810
5-methyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 31111062

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide (CID 37262748) is 4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide is O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is FOKNFDTZEWEFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4S/c17-13-6-7-16(15(8-13)21(22)23)26(24,25)19-10-12-9-18-20(11-12)14-4-2-1-3-5-14/h1-9,11,19H,10H2.
What are the key properties of 4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
4-chloro-2-nitro-N-[(1-phenylpyrazol-4-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-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 37262748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).