5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide

C14H20N2O4S — CID 102786347

IUPAC5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C)C2CO)cc1C(N)=O
InChIInChI=1S/C14H20N2O4S/c1-9-3-4-11(7-12(9)14(15)18)21(19,20)16-6-5-10(2)13(16)8-17/h3-4,7,10,13,17H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyOJGQCLHOKZYNBO-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.49
Rot. Bonds4

About 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide

5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide (PubChem CID 102786347) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
PubChem CID102786347
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C)C2CO)cc1C(N)=O
InChIInChI=1S/C14H20N2O4S/c1-9-3-4-11(7-12(9)14(15)18)21(19,20)16-6-5-10(2)13(16)8-17/h3-4,7,10,13,17H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyOJGQCLHOKZYNBO-UHFFFAOYSA-N
XLogP0.49
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 102778354
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzamide
CID 46406612
[1-(4-bromophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786155
[1-[(2-amino-4-pyridinyl)sulfonyl]-3-methylpyrrolidin-2-yl]methanol
CID 102789173
[3-methyl-1-[4-(methylamino)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 102782223
[3-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786318
5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride
CID 120582136
[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786152
[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-2-yl]methanol
CID 102778534
[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786144
(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102777011
1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 131963351

Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide?
The IUPAC name of 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide (CID 102786347) is 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide.
What is the SMILES notation for 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide?
The canonical SMILES for 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide is Cc1ccc(S(=O)(=O)N2CCC(C)C2CO)cc1C(N)=O.
What is the InChIKey of 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide?
The InChIKey is OJGQCLHOKZYNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9-3-4-11(7-12(9)14(15)18)21(19,20)16-6-5-10(2)13(16)8-17/h3-4,7,10,13,17H,5-6,8H2,1-2H3,(H2,15,18).
What are the key properties of 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide?
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide has a molecular weight of 312.39 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide is sourced from PubChem (CID 102786347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).