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

C16H18BrN3O4S — CID 17426360

IUPAC(2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O4S/c1-10-15(11(2)24-19-10)25(22,23)20-9-3-4-14(20)16(21)18-13-7-5-12(17)6-8-13/h5-8,14H,3-4,9H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyBPPUGTRXBVKAOE-AWEZNQCLSA-N
MW428.31 g/mol
LogP2.85
Rot. Bonds4

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

(2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 17426360) has the molecular formula C16H18BrN3O4S and a molecular weight of 428.31 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID17426360
Molecular FormulaC16H18BrN3O4S
Molecular Weight428.31 g/mol
Exact Mass427.02
IUPAC Name(2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O4S/c1-10-15(11(2)24-19-10)25(22,23)20-9-3-4-14(20)16(21)18-13-7-5-12(17)6-8-13/h5-8,14H,3-4,9H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyBPPUGTRXBVKAOE-AWEZNQCLSA-N
XLogP2.85
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 17426360) is (2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide is Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is BPPUGTRXBVKAOE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18BrN3O4S/c1-10-15(11(2)24-19-10)25(22,23)20-9-3-4-14(20)16(21)18-13-7-5-12(17)6-8-13/h5-8,14H,3-4,9H2,1-2H3,(H,18,21)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 428.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 17426360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).