N-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide

C12H16ClNO2S — CID 14242416

IUPACN-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC/C=C/CCl)cc1
InChIInChI=1S/C12H16ClNO2S/c1-11-5-7-12(8-6-11)17(15,16)14-10-4-2-3-9-13/h2-3,5-8,14H,4,9-10H2,1H3/b3-2+
InChIKeyKRMHRORUPXNHLC-NSCUHMNNSA-N
MW273.79 g/mol
LogP2.46
Rot. Bonds6

About N-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide

N-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide (PubChem CID 14242416) has the molecular formula C12H16ClNO2S and a molecular weight of 273.79 g/mol. Its IUPAC name is N-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide
PubChem CID14242416
Molecular FormulaC12H16ClNO2S
Molecular Weight273.79 g/mol
Exact Mass273.06
IUPAC NameN-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC/C=C/CCl)cc1
InChIInChI=1S/C12H16ClNO2S/c1-11-5-7-12(8-6-11)17(15,16)14-10-4-2-3-9-13/h2-3,5-8,14H,4,9-10H2,1H3/b3-2+
InChIKeyKRMHRORUPXNHLC-NSCUHMNNSA-N
XLogP2.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
CID 10620659
N-[(E)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 13215821
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
CID 100943896
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 3245216
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
4-methyl-N-[2-(methylideneamino)ethyl]benzenesulfonamide
CID 3448478

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide (CID 14242416) is N-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC/C=C/CCl)cc1.
What is the InChIKey of N-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide?
The InChIKey is KRMHRORUPXNHLC-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-11-5-7-12(8-6-11)17(15,16)14-10-4-2-3-9-13/h2-3,5-8,14H,4,9-10H2,1H3/b3-2+.
What are the key properties of N-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide?
N-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide has a molecular weight of 273.79 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-chloropent-3-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 14242416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).