1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide

C19H20N4O4S — CID 126850565

IUPAC1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)Nc1cccc(NC(=O)C2CCCN2c2nc3ccccc3o2)c1
InChIInChI=1S/C19H20N4O4S/c1-28(25,26)22-14-7-4-6-13(12-14)20-18(24)16-9-5-11-23(16)19-21-15-8-2-3-10-17(15)27-19/h2-4,6-8,10,12,16,22H,5,9,11H2,1H3,(H,20,24)
InChIKeySCCXBSVKHKOTKX-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.81
Rot. Bonds5

About 1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide

1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide (PubChem CID 126850565) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide
PubChem CID126850565
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)Nc1cccc(NC(=O)C2CCCN2c2nc3ccccc3o2)c1
InChIInChI=1S/C19H20N4O4S/c1-28(25,26)22-14-7-4-6-13(12-14)20-18(24)16-9-5-11-23(16)19-21-15-8-2-3-10-17(15)27-19/h2-4,6-8,10,12,16,22H,5,9,11H2,1H3,(H,20,24)
InChIKeySCCXBSVKHKOTKX-UHFFFAOYSA-N
XLogP2.81
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-acetylphenyl)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide
CID 97427914
1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide
CID 71809846
N-(3-acetamidophenyl)-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 17428124
(2S)-1-(1,3-benzoxazol-2-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 124759150
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 97427936
N-(2,1,3-benzothiadiazol-4-yl)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide
CID 126850569
1-(1,3-benzoxazol-2-yl)-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 133307057
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
1-(1,3-benzoxazol-2-yl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 17421563
[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386
diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate
CID 99903586
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide (CID 126850565) is 1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide is CS(=O)(=O)Nc1cccc(NC(=O)C2CCCN2c2nc3ccccc3o2)c1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is SCCXBSVKHKOTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-28(25,26)22-14-7-4-6-13(12-14)20-18(24)16-9-5-11-23(16)19-21-15-8-2-3-10-17(15)27-19/h2-4,6-8,10,12,16,22H,5,9,11H2,1H3,(H,20,24).
What are the key properties of 1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide?
1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126850565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).