2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide

C22H24N4O4S — CID 163136173

IUPAC2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide
SMILESCc1nn(-c2ccccc2[NH+]([O-])O)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H24N4O4S/c1-15-22(16(2)25(23-15)20-10-6-7-11-21(20)26(27)28)17-12-13-18(14-17)24-31(29,30)19-8-4-3-5-9-19/h3-13,17-18,24,26-27H,14H2,1-2H3/t17-,18-/m1/s1
InChIKeyIANAIBWTLDMGDB-QZTJIDSGSA-N
MW440.53 g/mol
LogP2.28
Rot. Bonds6

About 2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide

2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163136173) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide
PubChem CID163136173
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide
SMILESCc1nn(-c2ccccc2[NH+]([O-])O)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H24N4O4S/c1-15-22(16(2)25(23-15)20-10-6-7-11-21(20)26(27)28)17-12-13-18(14-17)24-31(29,30)19-8-4-3-5-9-19/h3-13,17-18,24,26-27H,14H2,1-2H3/t17-,18-/m1/s1
InChIKeyIANAIBWTLDMGDB-QZTJIDSGSA-N
XLogP2.28
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163136169
2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163141175
N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide
CID 40777672
2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163128003
(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol
CID 40777521
N-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]acetamide
CID 74734861
N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine
CID 163170318
N-[2-[3,5-dimethyl-4-[4-(pyridin-2-ylmethylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]phenyl]-N-oxidohydroxylamine
CID 163176271
N-benzyl-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74735015
1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea
CID 74736473
[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate
CID 163147086
3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
CID 163148413

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide (CID 163136173) is 2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide is Cc1nn(-c2ccccc2[NH+]([O-])O)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is IANAIBWTLDMGDB-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-15-22(16(2)25(23-15)20-10-6-7-11-21(20)26(27)28)17-12-13-18(14-17)24-31(29,30)19-8-4-3-5-9-19/h3-13,17-18,24,26-27H,14H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide?
2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 440.53 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163136173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).