5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide

C15H22N2O3S — CID 64605326

IUPAC5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide
SMILESCOCCC(C)NS(=O)(=O)c1cc(C#CCN)ccc1C
InChIInChI=1S/C15H22N2O3S/c1-12-6-7-14(5-4-9-16)11-15(12)21(18,19)17-13(2)8-10-20-3/h6-7,11,13,17H,8-10,16H2,1-3H3
InChIKeyJZSDVQMNFYPBBI-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.01
Rot. Bonds6

About 5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide

5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide (PubChem CID 64605326) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide
PubChem CID64605326
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide
SMILESCOCCC(C)NS(=O)(=O)c1cc(C#CCN)ccc1C
InChIInChI=1S/C15H22N2O3S/c1-12-6-7-14(5-4-9-16)11-15(12)21(18,19)17-13(2)8-10-20-3/h6-7,11,13,17H,8-10,16H2,1-3H3
InChIKeyJZSDVQMNFYPBBI-UHFFFAOYSA-N
XLogP1.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide (CID 64605326) is 5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide is COCCC(C)NS(=O)(=O)c1cc(C#CCN)ccc1C.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is JZSDVQMNFYPBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-12-6-7-14(5-4-9-16)11-15(12)21(18,19)17-13(2)8-10-20-3/h6-7,11,13,17H,8-10,16H2,1-3H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide?
5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 64605326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).