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

C14H20N2O3S — CID 64605123

IUPAC2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide
SMILESCOCCC(C)NS(=O)(=O)c1ccccc1C#CCN
InChIInChI=1S/C14H20N2O3S/c1-12(9-11-19-2)16-20(17,18)14-8-4-3-6-13(14)7-5-10-15/h3-4,6,8,12,16H,9-11,15H2,1-2H3
InChIKeyITQCDJLLIWCATH-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.70
Rot. Bonds6

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

2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide (PubChem CID 64605123) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide
PubChem CID64605123
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide
SMILESCOCCC(C)NS(=O)(=O)c1ccccc1C#CCN
InChIInChI=1S/C14H20N2O3S/c1-12(9-11-19-2)16-20(17,18)14-8-4-3-6-13(14)7-5-10-15/h3-4,6,8,12,16H,9-11,15H2,1-2H3
InChIKeyITQCDJLLIWCATH-UHFFFAOYSA-N
XLogP0.70
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048193
5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide
CID 64605326
2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60823050
2-hydrazinyl-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64605089
N-(4-methoxybutan-2-yl)-2-(methylamino)benzenesulfonamide
CID 64603296
2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61455868
2-(ethylaminomethyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 106067499
2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048095
2-cyano-N-(4-methoxybutan-2-yl)pyridine-3-sulfonamide
CID 106545893
2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 60824488
ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 60845011
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60844281

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide (CID 64605123) is 2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide is COCCC(C)NS(=O)(=O)c1ccccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide?
The InChIKey is ITQCDJLLIWCATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-12(9-11-19-2)16-20(17,18)14-8-4-3-6-13(14)7-5-10-15/h3-4,6,8,12,16H,9-11,15H2,1-2H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide has a molecular weight of 296.39 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 64605123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).