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

C13H18N2O3S — CID 106223769

IUPAC3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C13H18N2O3S/c1-4-6-10(5-2)15-19(16,17)11-7-8-13(18-3)12(14)9-11/h2,7-10,15H,4,6,14H2,1,3H3
InChIKeyKSKLKSQMAMVXHK-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.36
Rot. Bonds6

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

3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide (PubChem CID 106223769) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide
PubChem CID106223769
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C13H18N2O3S/c1-4-6-10(5-2)15-19(16,17)11-7-8-13(18-3)12(14)9-11/h2,7-10,15H,4,6,14H2,1,3H3
InChIKeyKSKLKSQMAMVXHK-UHFFFAOYSA-N
XLogP1.36
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide
CID 114160385
3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
CID 114160419
3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 29269773
3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106223680
3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide
CID 106223806
methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate
CID 106225511
3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid
CID 106224220
3-amino-N-(1-cyclopropylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 63996216
3-amino-N-dodecyl-4-methoxybenzenesulfonamide
CID 3399543
3-amino-4-methoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 30058768
3-amino-4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 43111821
N-[4-(hex-1-yn-3-ylsulfamoyl)phenyl]acetamide
CID 106898784

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide?
The IUPAC name of 3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide (CID 106223769) is 3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide is C#CC(CCC)NS(=O)(=O)c1ccc(OC)c(N)c1.
What is the InChIKey of 3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide?
The InChIKey is KSKLKSQMAMVXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-6-10(5-2)15-19(16,17)11-7-8-13(18-3)12(14)9-11/h2,7-10,15H,4,6,14H2,1,3H3.
What are the key properties of 3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide?
3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 106223769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).