N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C14H20N2O4S — CID 63311449

IUPACN-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)NCc1cccc(CO)c1
InChIInChI=1S/C14H20N2O4S/c1-21(19,20)16-7-3-6-13(16)14(18)15-9-11-4-2-5-12(8-11)10-17/h2,4-5,8,13,17H,3,6-7,9-10H2,1H3,(H,15,18)
InChIKeyAGCOFYSBUCLZGO-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.22
Rot. Bonds5

About N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide

N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 63311449) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID63311449
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)NCc1cccc(CO)c1
InChIInChI=1S/C14H20N2O4S/c1-21(19,20)16-7-3-6-13(16)14(18)15-9-11-4-2-5-12(8-11)10-17/h2,4-5,8,13,17H,3,6-7,9-10H2,1H3,(H,15,18)
InChIKeyAGCOFYSBUCLZGO-UHFFFAOYSA-N
XLogP0.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 95375103
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide
CID 134039566
1-(benzenesulfonyl)-N-[(3-cyclopropylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941090
(2S)-N-[(5-methylfuran-2-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39855262
(2S)-N-[(3-methylphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 33283433
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55522001
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168
N-[(3-cyclopropylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 70941491
1-methyl-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 146358334
1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941063

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 63311449) is N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide is CS(=O)(=O)N1CCCC1C(=O)NCc1cccc(CO)c1.
What is the InChIKey of N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is AGCOFYSBUCLZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-21(19,20)16-7-3-6-13(16)14(18)15-9-11-4-2-5-12(8-11)10-17/h2,4-5,8,13,17H,3,6-7,9-10H2,1H3,(H,15,18).
What are the key properties of N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 63311449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).