3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine

C16H22N2O2S — CID 60973544

IUPAC3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
SMILESCCC1CCCN1S(=O)(=O)c1ccc(C#CCN)c(C)c1
InChIInChI=1S/C16H22N2O2S/c1-3-15-7-5-11-18(15)21(19,20)16-9-8-14(6-4-10-17)13(2)12-16/h8-9,12,15H,3,5,7,10-11,17H2,1-2H3
InChIKeyJLZUGCFIUSEDTM-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.87
Rot. Bonds3

About 3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine

3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine (PubChem CID 60973544) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
PubChem CID60973544
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
SMILESCCC1CCCN1S(=O)(=O)c1ccc(C#CCN)c(C)c1
InChIInChI=1S/C16H22N2O2S/c1-3-15-7-5-11-18(15)21(19,20)16-9-8-14(6-4-10-17)13(2)12-16/h8-9,12,15H,3,5,7,10-11,17H2,1-2H3
InChIKeyJLZUGCFIUSEDTM-UHFFFAOYSA-N
XLogP1.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
5-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 54883049
3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60973951
2-ethyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110604689
3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
CID 63218875
[1-(3-bromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988723
2-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 113288410
4-(3-aminoprop-1-ynyl)-N-cyclopropyl-N,3-dimethylbenzenesulfonamide
CID 54926777
[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988761
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 115642626

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine (CID 60973544) is 3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine is CCC1CCCN1S(=O)(=O)c1ccc(C#CCN)c(C)c1.
What is the InChIKey of 3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine?
The InChIKey is JLZUGCFIUSEDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-15-7-5-11-18(15)21(19,20)16-9-8-14(6-4-10-17)13(2)12-16/h8-9,12,15H,3,5,7,10-11,17H2,1-2H3.
What are the key properties of 3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine?
3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine has a molecular weight of 306.43 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 60973544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).