(2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide

C18H21N3O5S — CID 16566397

IUPAC(2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)c1
InChIInChI=1S/C18H21N3O5S/c1-11-17(13(3)26-20-11)27(24,25)21-9-5-8-16(21)18(23)19-15-7-4-6-14(10-15)12(2)22/h4,6-7,10,16H,5,8-9H2,1-3H3,(H,19,23)/t16-/m0/s1
InChIKeyHERMPPVNQWGTIB-INIZCTEOSA-N
MW391.45 g/mol
LogP2.29
Rot. Bonds5

About (2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide

(2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 16566397) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID16566397
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)c1
InChIInChI=1S/C18H21N3O5S/c1-11-17(13(3)26-20-11)27(24,25)21-9-5-8-16(21)18(23)19-15-7-4-6-14(10-15)12(2)22/h4,6-7,10,16H,5,8-9H2,1-3H3,(H,19,23)/t16-/m0/s1
InChIKeyHERMPPVNQWGTIB-INIZCTEOSA-N
XLogP2.29
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 40797674
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 17415195
(2S)-N-(4-bromo-3-methylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 16566400
methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 41024765
N-(3-acetylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827874
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 4749468
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)pyrrolidine-2-carboxamide
CID 17412470
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)pyrrolidine-2-carboxamide
CID 40879870
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 22109281
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 17414736
propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 18230480
N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 4839984

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 16566397) is (2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide is CC(=O)c1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is HERMPPVNQWGTIB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-11-17(13(3)26-20-11)27(24,25)21-9-5-8-16(21)18(23)19-15-7-4-6-14(10-15)12(2)22/h4,6-7,10,16H,5,8-9H2,1-3H3,(H,19,23)/t16-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16566397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).