N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide

C22H17ClN4O4S — CID 24987401

IUPACN-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide
SMILESCc1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)n1
InChIInChI=1S/C22H17ClN4O4S/c1-15-13-21(16-7-3-2-4-8-16)26(24-15)20-12-11-17(27(28)29)14-22(20)32(30,31)25-19-10-6-5-9-18(19)23/h2-14,25H,1H3
InChIKeyKELPXGVPXNQOEN-UHFFFAOYSA-N
MW468.92 g/mol
LogP5.21
Rot. Bonds6

About N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide

N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide (PubChem CID 24987401) has the molecular formula C22H17ClN4O4S and a molecular weight of 468.92 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide
PubChem CID24987401
Molecular FormulaC22H17ClN4O4S
Molecular Weight468.92 g/mol
Exact Mass468.07
IUPAC NameN-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide
SMILESCc1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)n1
InChIInChI=1S/C22H17ClN4O4S/c1-15-13-21(16-7-3-2-4-8-16)26(24-15)20-12-11-17(27(28)29)14-22(20)32(30,31)25-19-10-6-5-9-18(19)23/h2-14,25H,1H3
InChIKeyKELPXGVPXNQOEN-UHFFFAOYSA-N
XLogP5.21
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.92
LogP ≤ 55.21
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

2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153
N-(2-chlorophenyl)-5-nitro-2-(propan-2-yldiazenyl)benzenesulfonamide
CID 123361601
2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide
CID 3893128
2-chloro-N-(2-chloro-3-pyridinyl)-5-nitrobenzenesulfonamide
CID 60639935
N-(2-chlorophenyl)-5-nitro-2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4653257
N-(2-chlorophenyl)-5-nitro-2-[(2Z)-2-[phenyl(pyridin-4-yl)methylidene]hydrazinyl]benzenesulfonamide
CID 6082022
N-(3-chloro-2-methylphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26486969
3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide
CID 11712321
N-(2-chlorophenyl)-5-nitro-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 6088824
N-(2-chlorophenyl)-2-[2-(4-methylcyclohexylidene)hydrazinyl]-5-nitrobenzenesulfonamide
CID 18271748
N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide (CID 24987401) is N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide is Cc1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)n1.
What is the InChIKey of N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide?
The InChIKey is KELPXGVPXNQOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4S/c1-15-13-21(16-7-3-2-4-8-16)26(24-15)20-12-11-17(27(28)29)14-22(20)32(30,31)25-19-10-6-5-9-18(19)23/h2-14,25H,1H3.
What are the key properties of N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide?
N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide has a molecular weight of 468.92 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 24987401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).