N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide

C16H23NO2S — CID 101458560

IUPACN,4-dimethyl-N-oct-1-ynylbenzenesulfonamide
SMILESCCCCCCC#CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO2S/c1-4-5-6-7-8-9-14-17(3)20(18,19)16-12-10-15(2)11-13-16/h10-13H,4-8H2,1-3H3
InChIKeyUAZXRWHYNLTFRF-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.55
Rot. Bonds6

About N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide

N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide (PubChem CID 101458560) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-oct-1-ynylbenzenesulfonamide
PubChem CID101458560
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN,4-dimethyl-N-oct-1-ynylbenzenesulfonamide
SMILESCCCCCCC#CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO2S/c1-4-5-6-7-8-9-14-17(3)20(18,19)16-12-10-15(2)11-13-16/h10-13H,4-8H2,1-3H3
InChIKeyUAZXRWHYNLTFRF-UHFFFAOYSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 102219565
N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102434474
1-methyl-4-undec-2-ynylsulfonylbenzene
CID 14709873
4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102177713
dec-3-yn-1-ol;4-methylbenzenesulfonic acid
CID 71442246
N-butyl-N-cyano-4-methylbenzenesulfonamide
CID 135043115
1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene
CID 177424340
N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
CID 154730457
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 12062498
N,N-dimethyldodec-1-yn-1-amine
CID 175777184

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide (CID 101458560) is N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide is CCCCCCC#CN(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide?
The InChIKey is UAZXRWHYNLTFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-4-5-6-7-8-9-14-17(3)20(18,19)16-12-10-15(2)11-13-16/h10-13H,4-8H2,1-3H3.
What are the key properties of N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide?
N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide has a molecular weight of 293.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide is sourced from PubChem (CID 101458560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).