4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide

C18H27NO2S — CID 78142014

IUPAC4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide
SMILESC#CCC(CCCCCCC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27NO2S/c1-4-6-7-8-9-11-17(10-5-2)19-22(20,21)18-14-12-16(3)13-15-18/h2,12-15,17,19H,4,6-11H2,1,3H3
InChIKeyIRCFGMIWIVSDAJ-UHFFFAOYSA-N
MW321.49 g/mol
LogP4.03
Rot. Bonds10

About 4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide

4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide (PubChem CID 78142014) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide
PubChem CID78142014
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide
SMILESC#CCC(CCCCCCC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27NO2S/c1-4-6-7-8-9-11-17(10-5-2)19-22(20,21)18-14-12-16(3)13-15-18/h2,12-15,17,19H,4,6-11H2,1,3H3
InChIKeyIRCFGMIWIVSDAJ-UHFFFAOYSA-N
XLogP4.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-octan-3-ylbenzenesulfonamide
CID 11822147
N-(1-chlorononan-2-yl)-4-methylbenzenesulfonamide
CID 25268981
4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide
CID 101389381
N-dec-1-en-4-yl-4-methylbenzenesulfonamide
CID 11174340
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
N-[1-(N-ethylanilino)decan-2-yl]-4-methylbenzenesulfonamide
CID 11750792
N-(1-iodohexan-2-yl)-4-methylbenzenesulfonamide
CID 11245994
N-(1-aminohexan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119992961
2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate
CID 86074061
4-methyl-N-[(5R)-non-1-en-5-yl]benzenesulfonamide
CID 42632338
N-nonan-4-ylbenzenesulfonamide
CID 174769116

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide (CID 78142014) is 4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide is C#CCC(CCCCCCC)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide?
The InChIKey is IRCFGMIWIVSDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-4-6-7-8-9-11-17(10-5-2)19-22(20,21)18-14-12-16(3)13-15-18/h2,12-15,17,19H,4,6-11H2,1,3H3.
What are the key properties of 4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide?
4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide has a molecular weight of 321.49 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide is sourced from PubChem (CID 78142014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).