3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide

C16H22N2O2S — CID 64921082

IUPAC3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2cccc(C#CCN)c2)C1C
InChIInChI=1S/C16H22N2O2S/c1-12-8-9-16(13(12)2)18-21(19,20)15-7-3-5-14(11-15)6-4-10-17/h3,5,7,11-13,16,18H,8-10,17H2,1-2H3
InChIKeyBBRSVVAJYPPCHM-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.71
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide

3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide (PubChem CID 64921082) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide
PubChem CID64921082
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2cccc(C#CCN)c2)C1C
InChIInChI=1S/C16H22N2O2S/c1-12-8-9-16(13(12)2)18-21(19,20)15-7-3-5-14(11-15)6-4-10-17/h3,5,7,11-13,16,18H,8-10,17H2,1-2H3
InChIKeyBBRSVVAJYPPCHM-UHFFFAOYSA-N
XLogP1.71
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-(2,3-dimethylcyclohexyl)benzenesulfonamide
CID 43176217
N-(2,3-dimethylcyclopentyl)benzenesulfonamide
CID 64923273
3-(3-hydroxyprop-1-ynyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82735852
N-(2,3-dimethylcyclopentyl)-3-(1-hydroxyethyl)benzenesulfonamide
CID 64922458
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol
CID 102964104
3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466672
3-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844776
3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 60844800
3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106217883
3-(3-aminoprop-1-ynyl)-N-butyl-N-cyclopropylbenzenesulfonamide
CID 61444206
5-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylcyclopentyl)benzenesulfonamide
CID 63279395

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide (CID 64921082) is 3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide is CC1CCC(NS(=O)(=O)c2cccc(C#CCN)c2)C1C.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide?
The InChIKey is BBRSVVAJYPPCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12-8-9-16(13(12)2)18-21(19,20)15-7-3-5-14(11-15)6-4-10-17/h3,5,7,11-13,16,18H,8-10,17H2,1-2H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide?
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide has a molecular weight of 306.43 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide is sourced from PubChem (CID 64921082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).