4-methyl-N-oct-1-ynylbenzenesulfonamide

C15H21NO2S — CID 102177713

IUPAC4-methyl-N-oct-1-ynylbenzenesulfonamide
SMILESCCCCCCC#CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO2S/c1-3-4-5-6-7-8-13-16-19(17,18)15-11-9-14(2)10-12-15/h9-12,16H,3-7H2,1-2H3
InChIKeyOALQTEHAWZDLIG-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.20
Rot. Bonds6

About 4-methyl-N-oct-1-ynylbenzenesulfonamide

4-methyl-N-oct-1-ynylbenzenesulfonamide (PubChem CID 102177713) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 4-methyl-N-oct-1-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-oct-1-ynylbenzenesulfonamide
PubChem CID102177713
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name4-methyl-N-oct-1-ynylbenzenesulfonamide
SMILESCCCCCCC#CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO2S/c1-3-4-5-6-7-8-13-16-19(17,18)15-11-9-14(2)10-12-15/h9-12,16H,3-7H2,1-2H3
InChIKeyOALQTEHAWZDLIG-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
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

1-methyl-4-undec-2-ynylsulfonylbenzene
CID 14709873
N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide
CID 101458560
dec-3-yn-1-ol;4-methylbenzenesulfonic acid
CID 71442246
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
4-methyl-N-(2-methylheptan-2-yl)benzenesulfonamide
CID 86230028
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
4-hexyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 84556939
N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102434474
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
CID 100943896
4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide
CID 78142014
N-(1-hexoxyethyl)-4-methylbenzenesulfonamide
CID 122209836
methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium
CID 58132126

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-oct-1-ynylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-oct-1-ynylbenzenesulfonamide (CID 102177713) is 4-methyl-N-oct-1-ynylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-oct-1-ynylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-oct-1-ynylbenzenesulfonamide is CCCCCCC#CNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-oct-1-ynylbenzenesulfonamide?
The InChIKey is OALQTEHAWZDLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-3-4-5-6-7-8-13-16-19(17,18)15-11-9-14(2)10-12-15/h9-12,16H,3-7H2,1-2H3.
What are the key properties of 4-methyl-N-oct-1-ynylbenzenesulfonamide?
4-methyl-N-oct-1-ynylbenzenesulfonamide has a molecular weight of 279.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-oct-1-ynylbenzenesulfonamide is sourced from PubChem (CID 102177713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).