N-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide

C17H16N4O2S — CID 6900184

IUPACN-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide
SMILESCc1nn(-c2ccccc2)cc1/C=N/NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N4O2S/c1-14-15(13-21(19-14)16-8-4-2-5-9-16)12-18-20-24(22,23)17-10-6-3-7-11-17/h2-13,20H,1H3/b18-12+
InChIKeyUQERDBAONIEDPX-LDADJPATSA-N
MW340.41 g/mol
LogP2.49
Rot. Bonds5

About N-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide

N-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide (PubChem CID 6900184) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide
PubChem CID6900184
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide
SMILESCc1nn(-c2ccccc2)cc1/C=N/NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N4O2S/c1-14-15(13-21(19-14)16-8-4-2-5-9-16)12-18-20-24(22,23)17-10-6-3-7-11-17/h2-13,20H,1H3/b18-12+
InChIKeyUQERDBAONIEDPX-LDADJPATSA-N
XLogP2.49
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.49
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

(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4a-(piperidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11562491
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide
CID 2931040
4-(3-(4-methylphenyl)-4-cyano-1H-pyrazol-1-yl)benzenesulfonamide
CID 25227548
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6874488
4-[5-(4-Dimethylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9822818
4-(4-Chloro-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 9880758
4-(3-Fluoromethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 10520508
4-[[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]aniline
CID 11495854
1-[(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11525591
1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11533163
(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454504
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454537

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide (CID 6900184) is N-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide is Cc1nn(-c2ccccc2)cc1/C=N/NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
The InChIKey is UQERDBAONIEDPX-LDADJPATSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-14-15(13-21(19-14)16-8-4-2-5-9-16)12-18-20-24(22,23)17-10-6-3-7-11-17/h2-13,20H,1H3/b18-12+.
What are the key properties of N-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
N-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide has a molecular weight of 340.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 6900184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).