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

C16H22N2O2S — CID 63218875

IUPAC3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
SMILESCc1cc(S(=O)(=O)N2CCCC2(C)C)ccc1C#CCN
InChIInChI=1S/C16H22N2O2S/c1-13-12-15(8-7-14(13)6-4-10-17)21(19,20)18-11-5-9-16(18,2)3/h7-8,12H,5,9-11,17H2,1-3H3
InChIKeyOWUJXUGUWCCVFY-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.87
Rot. Bonds2

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

3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine (PubChem CID 63218875) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
PubChem CID63218875
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
SMILESCc1cc(S(=O)(=O)N2CCCC2(C)C)ccc1C#CCN
InChIInChI=1S/C16H22N2O2S/c1-13-12-15(8-7-14(13)6-4-10-17)21(19,20)18-11-5-9-16(18,2)3/h7-8,12H,5,9-11,17H2,1-3H3
InChIKeyOWUJXUGUWCCVFY-UHFFFAOYSA-N
XLogP1.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 103357681
3-[5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-amine
CID 63218959
3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
CID 60973544
4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 63215909
2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 112689420
2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 115330070
1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219211
4-(3-aminoprop-1-ynyl)-N-cyclopropyl-N,3-dimethylbenzenesulfonamide
CID 54926777
4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethylaniline
CID 63219174
1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219127
3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine
CID 107652358
N-[[4-(2,2-dimethylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
CID 63217971

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine (CID 63218875) is 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine is Cc1cc(S(=O)(=O)N2CCCC2(C)C)ccc1C#CCN.
What is the InChIKey of 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine?
The InChIKey is OWUJXUGUWCCVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-13-12-15(8-7-14(13)6-4-10-17)21(19,20)18-11-5-9-16(18,2)3/h7-8,12H,5,9-11,17H2,1-3H3.
What are the key properties of 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine?
3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine has a molecular weight of 306.43 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 63218875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).