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

C16H20ClNO3S — CID 10980778

IUPACN-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide
SMILESCOC/C=C\CN(CC#CCCl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20ClNO3S/c1-15-7-9-16(10-8-15)22(19,20)18(12-4-3-11-17)13-5-6-14-21-2/h5-10H,11-14H2,1-2H3/b6-5-
InChIKeyJQXAATRIJKILFI-WAYWQWQTSA-N
MW341.86 g/mol
LogP2.43
Rot. Bonds7

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

N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 10980778) has the molecular formula C16H20ClNO3S and a molecular weight of 341.86 g/mol. Its IUPAC name is N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide
PubChem CID10980778
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC NameN-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide
SMILESCOC/C=C\CN(CC#CCCl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20ClNO3S/c1-15-7-9-16(10-8-15)22(19,20)18(12-4-3-11-17)13-5-6-14-21-2/h5-10H,11-14H2,1-2H3/b6-5-
InChIKeyJQXAATRIJKILFI-WAYWQWQTSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 10871520
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
methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate
CID 11385557
methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate
CID 25150175
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 135078346
N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide
CID 102160955
4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 42599302
N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide
CID 46176955
N-[(E)-but-2-enyl]-N-[(2E,4E)-hexa-2,4-dienyl]-4-methylbenzenesulfonamide
CID 101256221
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide (CID 10980778) is N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide is COC/C=C\CN(CC#CCCl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is JQXAATRIJKILFI-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H20ClNO3S/c1-15-7-9-16(10-8-15)22(19,20)18(12-4-3-11-17)13-5-6-14-21-2/h5-10H,11-14H2,1-2H3/b6-5-.
What are the key properties of N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide?
N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 341.86 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10980778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).