[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol

C13H18ClNO3S — CID 102786207

IUPAC[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CCC(C)C1CO
InChIInChI=1S/C13H18ClNO3S/c1-9-5-6-15(12(9)8-16)19(17,18)13-4-3-11(14)7-10(13)2/h3-4,7,9,12,16H,5-6,8H2,1-2H3
InChIKeyLLHVXZNIJLCLCJ-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.04
Rot. Bonds3

About [1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol

[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol (PubChem CID 102786207) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is [1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
PubChem CID102786207
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CCC(C)C1CO
InChIInChI=1S/C13H18ClNO3S/c1-9-5-6-15(12(9)8-16)19(17,18)13-4-3-11(14)7-10(13)2/h3-4,7,9,12,16H,5-6,8H2,1-2H3
InChIKeyLLHVXZNIJLCLCJ-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 107326291
2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788483
[3-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786318
[1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102777084
2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine
CID 102788504
[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786226
2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60956507
[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786144
1-(4-chloro-2-methylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 115312471
[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 107327561
2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788650
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 102778354

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol (CID 102786207) is [1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol is Cc1cc(Cl)ccc1S(=O)(=O)N1CCC(C)C1CO.
What is the InChIKey of [1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
The InChIKey is LLHVXZNIJLCLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-9-5-6-15(12(9)8-16)19(17,18)13-4-3-11(14)7-10(13)2/h3-4,7,9,12,16H,5-6,8H2,1-2H3.
What are the key properties of [1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol has a molecular weight of 303.81 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102786207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).