N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide

C17H22N2O2S — CID 90482773

IUPACN-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide
SMILESC=C[C@@H]1CC=C[C@@H]1C/C(C)=N/NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22N2O2S/c1-4-15-6-5-7-16(15)12-14(3)18-19-22(20,21)17-10-8-13(2)9-11-17/h4-5,7-11,15-16,19H,1,6,12H2,2-3H3/b18-14+/t15-,16-/m1/s1
InChIKeyZRVDFAKTCUKKFJ-XPRIOKSISA-N
MW318.44 g/mol
LogP3.42
Rot. Bonds6

About N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide

N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide (PubChem CID 90482773) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide
PubChem CID90482773
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide
SMILESC=C[C@@H]1CC=C[C@@H]1C/C(C)=N/NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22N2O2S/c1-4-15-6-5-7-16(15)12-14(3)18-19-22(20,21)17-10-8-13(2)9-11-17/h4-5,7-11,15-16,19H,1,6,12H2,2-3H3/b18-14+/t15-,16-/m1/s1
InChIKeyZRVDFAKTCUKKFJ-XPRIOKSISA-N
XLogP3.42
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 6050336
N-[(E)-1-(benzenesulfonyl)propan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 137357878
N-[(Z)-1-cyclopropylethylideneamino]-4-methylbenzenesulfonamide
CID 6390629
4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide
CID 134897096
N-(4-methylphenyl)sulfonyl-2-oxoethanehydrazonoyl chloride
CID 57088982
N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 561246
4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
4-methyl-N-[1-(2-methylphenyl)ethylideneamino]benzenesulfonamide
CID 141470988
4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide
CID 177447392
ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
CID 151349571
bromoethene;4-methyl-N-(methylideneamino)benzenesulfonamide
CID 123614271
N-[(Z)-[(4E)-3-hydroxyimino-4-[(4-methylphenyl)sulfonylhydrazinylidene]pentan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 136734384

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide (CID 90482773) is N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide is C=C[C@@H]1CC=C[C@@H]1C/C(C)=N/NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is ZRVDFAKTCUKKFJ-XPRIOKSISA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-4-15-6-5-7-16(15)12-14(3)18-19-22(20,21)17-10-8-13(2)9-11-17/h4-5,7-11,15-16,19H,1,6,12H2,2-3H3/b18-14+/t15-,16-/m1/s1.
What are the key properties of N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 318.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 90482773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).