3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide

C13H18N2O2S — CID 114160419

IUPAC3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H18N2O2S/c1-4-6-11(5-2)15-18(16,17)12-8-7-10(3)13(14)9-12/h2,7-9,11,15H,4,6,14H2,1,3H3
InChIKeyYUELOMPCMVSVCQ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.66
Rot. Bonds5

About 3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide

3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide (PubChem CID 114160419) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
PubChem CID114160419
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H18N2O2S/c1-4-6-11(5-2)15-18(16,17)12-8-7-10(3)13(14)9-12/h2,7-9,11,15H,4,6,14H2,1,3H3
InChIKeyYUELOMPCMVSVCQ-UHFFFAOYSA-N
XLogP1.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide
CID 106223769
3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide
CID 106223806
3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide
CID 114414720
3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106223680
N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 106229038
3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide
CID 114160385
N-[4-(hex-1-yn-3-ylsulfamoyl)phenyl]acetamide
CID 106898784
3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106898891
methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate
CID 106225511
3-amino-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159874
N-hex-1-yn-3-yl-5-methylthiophene-2-sulfonamide
CID 106898897
5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106223824

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide (CID 114160419) is 3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide is C#CC(CCC)NS(=O)(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide?
The InChIKey is YUELOMPCMVSVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-6-11(5-2)15-18(16,17)12-8-7-10(3)13(14)9-12/h2,7-9,11,15H,4,6,14H2,1,3H3.
What are the key properties of 3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide?
3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide has a molecular weight of 266.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide is sourced from PubChem (CID 114160419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).