4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide

C22H18N4O4S — CID 136961601

IUPAC4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3cc(-c4ccc([N+](=O)[O-])cc4)[nH]n3)cc2)cc1
InChIInChI=1S/C22H18N4O4S/c1-15-2-12-20(13-3-15)31(29,30)25-18-8-4-16(5-9-18)21-14-22(24-23-21)17-6-10-19(11-7-17)26(27)28/h2-14,25H,1H3,(H,23,24)
InChIKeyRPWKPDPYMAVEEE-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.76
Rot. Bonds6

About 4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide

4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 136961601) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide
PubChem CID136961601
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3cc(-c4ccc([N+](=O)[O-])cc4)[nH]n3)cc2)cc1
InChIInChI=1S/C22H18N4O4S/c1-15-2-12-20(13-3-15)31(29,30)25-18-8-4-16(5-9-18)21-14-22(24-23-21)17-6-10-19(11-7-17)26(27)28/h2-14,25H,1H3,(H,23,24)
InChIKeyRPWKPDPYMAVEEE-UHFFFAOYSA-N
XLogP4.76
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide (CID 136961601) is 4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3cc(-c4ccc([N+](=O)[O-])cc4)[nH]n3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is RPWKPDPYMAVEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-15-2-12-20(13-3-15)31(29,30)25-18-8-4-16(5-9-18)21-14-22(24-23-21)17-6-10-19(11-7-17)26(27)28/h2-14,25H,1H3,(H,23,24).
What are the key properties of 4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide?
4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 434.48 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 136961601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).