N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide

C19H20N4O2S — CID 6873417

IUPACN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C19H20N4O2S/c1-14-9-11-18(12-10-14)26(24,25)22-20-13-19-15(2)21-23(16(19)3)17-7-5-4-6-8-17/h4-13,22H,1-3H3/b20-13+
InChIKeyRTXNHCBWVATSOB-DEDYPNTBSA-N
MW368.46 g/mol
LogP3.11
Rot. Bonds5

About N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 6873417) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID6873417
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C19H20N4O2S/c1-14-9-11-18(12-10-14)26(24,25)22-20-13-19-15(2)21-23(16(19)3)17-7-5-4-6-8-17/h4-13,22H,1-3H3/b20-13+
InChIKeyRTXNHCBWVATSOB-DEDYPNTBSA-N
XLogP3.11
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Desmethyl Celecoxib
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4-(3-(4-methylphenyl)-4-cyano-1H-pyrazol-1-yl)benzenesulfonamide
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N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylbenzenesulfonamide
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N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
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4-[2-(4-Fluoro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-benzenesulfonamide
CID 9800270
4-[5-(4-Dimethylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9822818
4-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 9841276
4-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 9885354

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide (CID 6873417) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is RTXNHCBWVATSOB-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-14-9-11-18(12-10-14)26(24,25)22-20-13-19-15(2)21-23(16(19)3)17-7-5-4-6-8-17/h4-13,22H,1-3H3/b20-13+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 368.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6873417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).