N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide

C13H18N2O4S — CID 114760745

IUPACN-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCC2(O)CCNC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-20(18,19)11-4-2-10(3-5-11)12(16)15-9-13(17)6-7-14-8-13/h2-5,14,17H,6-9H2,1H3,(H,15,16)
InChIKeyOWUFLMIKCFVLMB-UHFFFAOYSA-N
MW298.36 g/mol
LogP-0.46
Rot. Bonds4

About N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide

N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide (PubChem CID 114760745) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide
PubChem CID114760745
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCC2(O)CCNC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-20(18,19)11-4-2-10(3-5-11)12(16)15-9-13(17)6-7-14-8-13/h2-5,14,17H,6-9H2,1H3,(H,15,16)
InChIKeyOWUFLMIKCFVLMB-UHFFFAOYSA-N
XLogP-0.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-4-(4-methylsulfonylphenyl)benzamide
CID 126448894
N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methyl-4-methylsulfonylbenzamide
CID 114760357
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(2,4,5-trimethylphenyl)benzamide
CID 119059858
N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]-4-(propylsulfamoyl)benzamide
CID 124756680
ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate
CID 126431731
N-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]-4-piperidin-1-ylbenzamide
CID 99942311
4-(4,6-dimethoxypyrimidin-2-yl)-N-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]benzamide
CID 126441939
N-[(3-hydroxypyrrolidin-3-yl)methyl]-2,4-dimethylbenzamide
CID 114760620
5-[4-[(3-hydroxypyrrolidin-3-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 121499472
4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
CID 2579925
5-[4-[(3-hydroxypyrrolidin-3-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 154905723
4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid
CID 154905103

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide (CID 114760745) is N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)NCC2(O)CCNC2)cc1.
What is the InChIKey of N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide?
The InChIKey is OWUFLMIKCFVLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-20(18,19)11-4-2-10(3-5-11)12(16)15-9-13(17)6-7-14-8-13/h2-5,14,17H,6-9H2,1H3,(H,15,16).
What are the key properties of N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide?
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide has a molecular weight of 298.36 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 114760745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).