1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide

C15H21N3O4S — CID 46419731

IUPAC1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)Nc1cccc(NC(=O)C2CCCN2S(C)(=O)=O)c1
InChIInChI=1S/C15H21N3O4S/c1-3-14(19)16-11-6-4-7-12(10-11)17-15(20)13-8-5-9-18(13)23(2,21)22/h4,6-7,10,13H,3,5,8-9H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyWCUIAKDBMLZFAQ-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.40
Rot. Bonds5

About 1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide

1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide (PubChem CID 46419731) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
PubChem CID46419731
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)Nc1cccc(NC(=O)C2CCCN2S(C)(=O)=O)c1
InChIInChI=1S/C15H21N3O4S/c1-3-14(19)16-11-6-4-7-12(10-11)17-15(20)13-8-5-9-18(13)23(2,21)22/h4,6-7,10,13H,3,5,8-9H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyWCUIAKDBMLZFAQ-UHFFFAOYSA-N
XLogP1.40
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[3-(3-methylphenyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 25365977
1-methylsulfonyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 47086715
(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 40853891
N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51240484
N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 43033680
(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 131893969
N-(2-ethyl-6-methylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17463207
(2R)-N-(4-acetylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27444312
N-[4-(2-hydroxyethyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 61221418
1-methylsulfonyl-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 17412915
N-(3-methoxyphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240451
N-(3,4-dipropoxyphenyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 55544635

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide (CID 46419731) is 1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide is CCC(=O)Nc1cccc(NC(=O)C2CCCN2S(C)(=O)=O)c1.
What is the InChIKey of 1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is WCUIAKDBMLZFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-3-14(19)16-11-6-4-7-12(10-11)17-15(20)13-8-5-9-18(13)23(2,21)22/h4,6-7,10,13H,3,5,8-9H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of 1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide?
1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46419731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).