3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide

C12H13ClN2O2S — CID 115628680

IUPAC3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2S/c1-2-3-4-7-15-18(16,17)11-6-5-10(9-14)12(13)8-11/h2-3,5-6,8,15H,4,7H2,1H3/b3-2+
InChIKeyXPANITNHSASQCL-NSCUHMNNSA-N
MW284.77 g/mol
LogP2.46
Rot. Bonds5

About 3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide

3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide (PubChem CID 115628680) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide
PubChem CID115628680
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2S/c1-2-3-4-7-15-18(16,17)11-6-5-10(9-14)12(13)8-11/h2-3,5-6,8,15H,4,7H2,1H3/b3-2+
InChIKeyXPANITNHSASQCL-NSCUHMNNSA-N
XLogP2.46
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 115591016
3-chloro-4-cyano-N-(3-iodopropyl)benzenesulfonamide
CID 106442080
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409
3-chloro-4-cyano-N-(6-hydroxyhexyl)benzenesulfonamide
CID 103918322
2-[(3-chloro-4-cyanophenyl)sulfonylamino]ethylurea
CID 112691993
3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
CID 103737647
4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide
CID 115628739
2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
CID 115628484
3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 51115598
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
3-chloro-4-cyano-N-(2-cyclobutylethyl)benzenesulfonamide
CID 115690473

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide (CID 115628680) is 3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide is C/C=C/CCNS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide?
The InChIKey is XPANITNHSASQCL-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-2-3-4-7-15-18(16,17)11-6-5-10(9-14)12(13)8-11/h2-3,5-6,8,15H,4,7H2,1H3/b3-2+.
What are the key properties of 3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide?
3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide has a molecular weight of 284.77 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide is sourced from PubChem (CID 115628680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).