4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide

C17H18N4O3S — CID 1032881

IUPAC4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(N)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H18N4O3S/c1-12-16(19-25(23,24)15-10-8-13(18)9-11-15)17(22)21(20(12)2)14-6-4-3-5-7-14/h3-11,19H,18H2,1-2H3
InChIKeyQLVNBMGCYQQDDV-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.87
Rot. Bonds4

About 4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide

4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide (PubChem CID 1032881) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide
PubChem CID1032881
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(N)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H18N4O3S/c1-12-16(19-25(23,24)15-10-8-13(18)9-11-15)17(22)21(20(12)2)14-6-4-3-5-7-14/h3-11,19H,18H2,1-2H3
InChIKeyQLVNBMGCYQQDDV-UHFFFAOYSA-N
XLogP1.87
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Acetamide, N-[4-[(dimethylamino)sulfonyl]phenyl]-
CID 97278
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide
CID 545012
Benzenesulfonamide, N-isopropyl-4-(4-isopropyl-2,3-dimethyl-5-oxo-2,5-dihydropyrazol-1-yl)-
CID 1504736
4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 2337473
4-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)methyl]amino} benzene sulfonamide (5f)
CID 86766203
4-(3-Methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonamide
CID 18756435
2-(4-phenylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 1241259
4-{[(Z)-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]amino}benzenesulfonamide
CID 3698265
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-[4-(methylthio)phenyl]urea
CID 285404
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)ethanesulfonamide
CID 692885
4-(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylazo)-benzenesulfonamide
CID 271030
N-[4-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 669166

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide (CID 1032881) is 4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(N)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is QLVNBMGCYQQDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-12-16(19-25(23,24)15-10-8-13(18)9-11-15)17(22)21(20(12)2)14-6-4-3-5-7-14/h3-11,19H,18H2,1-2H3.
What are the key properties of 4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide?
4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 1032881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).