3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

C15H19NO3S — CID 60973951

IUPAC3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCc1cc(S(=O)(=O)N2CCCC2C)ccc1C#CCO
InChIInChI=1S/C15H19NO3S/c1-12-11-15(8-7-14(12)6-4-10-17)20(18,19)16-9-3-5-13(16)2/h7-8,11,13,17H,3,5,9-10H2,1-2H3
InChIKeyRFYGBCLZMSZBLP-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.51
Rot. Bonds2

About 3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (PubChem CID 60973951) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
PubChem CID60973951
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCc1cc(S(=O)(=O)N2CCCC2C)ccc1C#CCO
InChIInChI=1S/C15H19NO3S/c1-12-11-15(8-7-14(12)6-4-10-17)20(18,19)16-9-3-5-13(16)2/h7-8,11,13,17H,3,5,9-10H2,1-2H3
InChIKeyRFYGBCLZMSZBLP-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.51
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

3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
CID 60973544
2-methyl-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54881931
4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 116529043
1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
2-methyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110728239
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119384497
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496
3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844774
1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 106832975
N-[(2S)-butan-2-yl]-2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 34674274

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (CID 60973951) is 3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is Cc1cc(S(=O)(=O)N2CCCC2C)ccc1C#CCO.
What is the InChIKey of 3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The InChIKey is RFYGBCLZMSZBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-12-11-15(8-7-14(12)6-4-10-17)20(18,19)16-9-3-5-13(16)2/h7-8,11,13,17H,3,5,9-10H2,1-2H3.
What are the key properties of 3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol has a molecular weight of 293.39 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 60973951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).