N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide

C17H22ClNO2S — CID 10871520

IUPACN-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide
SMILESCCC/C=C\CN(CC#CCCl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22ClNO2S/c1-3-4-5-7-14-19(15-8-6-13-18)22(20,21)17-11-9-16(2)10-12-17/h5,7,9-12H,3-4,13-15H2,1-2H3/b7-5-
InChIKeyKELAJTGDNTUITK-ALCCZGGFSA-N
MW339.89 g/mol
LogP3.58
Rot. Bonds7

About N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide

N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 10871520) has the molecular formula C17H22ClNO2S and a molecular weight of 339.89 g/mol. Its IUPAC name is N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide
PubChem CID10871520
Molecular FormulaC17H22ClNO2S
Molecular Weight339.89 g/mol
Exact Mass339.11
IUPAC NameN-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide
SMILESCCC/C=C\CN(CC#CCCl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22ClNO2S/c1-3-4-5-7-14-19(15-8-6-13-18)22(20,21)17-11-9-16(2)10-12-17/h5,7,9-12H,3-4,13-15H2,1-2H3/b7-5-
InChIKeyKELAJTGDNTUITK-ALCCZGGFSA-N
XLogP3.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide
CID 10980778
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide
CID 102160955
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 42599302
(E)-hex-2-ene;[methyl-(4-methylphenyl)sulfonylamino] thiohypochlorite
CID 5358535
N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 102106182
4-methyl-N-prop-2-enyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ynyl]benzenesulfonamide
CID 11337825
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 135078346

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide (CID 10871520) is N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide is CCC/C=C\CN(CC#CCCl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is KELAJTGDNTUITK-ALCCZGGFSA-N. The full InChI is InChI=1S/C17H22ClNO2S/c1-3-4-5-7-14-19(15-8-6-13-18)22(20,21)17-11-9-16(2)10-12-17/h5,7,9-12H,3-4,13-15H2,1-2H3/b7-5-.
What are the key properties of N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide?
N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 339.89 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10871520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).