N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide

C17H23NO2S — CID 101013408

IUPACN-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
SMILESC=CCCCCN(CC#CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO2S/c1-4-6-8-9-15-18(14-7-5-2)21(19,20)17-12-10-16(3)11-13-17/h4,10-13H,1,6,8-9,14-15H2,2-3H3
InChIKeyACRUBSJIQBJWKC-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.37
Rot. Bonds8

About N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide

N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide (PubChem CID 101013408) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
PubChem CID101013408
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
SMILESC=CCCCCN(CC#CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO2S/c1-4-6-8-9-15-18(14-7-5-2)21(19,20)17-12-10-16(3)11-13-17/h4,10-13H,1,6,8-9,14-15H2,2-3H3
InChIKeyACRUBSJIQBJWKC-UHFFFAOYSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoroprop-2-enyl)-4-methyl-N-undec-10-enylbenzenesulfonamide
CID 16723589
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
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
2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide
CID 10741129
2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride
CID 102026014
N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide
CID 46862062
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102434474
N-but-2-ynyl-N-(3-cyclohexylideneprop-2-enyl)-4-methylbenzenesulfonamide
CID 134867106
methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate
CID 44521580
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide?
The IUPAC name of N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide (CID 101013408) is N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide?
The canonical SMILES for N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide is C=CCCCCN(CC#CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide?
The InChIKey is ACRUBSJIQBJWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-4-6-8-9-15-18(14-7-5-2)21(19,20)17-12-10-16(3)11-13-17/h4,10-13H,1,6,8-9,14-15H2,2-3H3.
What are the key properties of N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide?
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide has a molecular weight of 305.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 101013408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).