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

C16H16BrN3O5S — CID 95760428

IUPAC(3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)NC(=O)[C@H]1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C16H16BrN3O5S/c1-9-14(10(2)25-18-9)26(23,24)19-15(21)11-7-8-20(16(11)22)13-6-4-3-5-12(13)17/h3-6,11H,7-8H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyNTMUCYJDGUIIIN-LLVKDONJSA-N
MW442.29 g/mol
LogP1.91
Rot. Bonds4

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

(3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 95760428) has the molecular formula C16H16BrN3O5S and a molecular weight of 442.29 g/mol. Its IUPAC name is (3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID95760428
Molecular FormulaC16H16BrN3O5S
Molecular Weight442.29 g/mol
Exact Mass441.00
IUPAC Name(3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)NC(=O)[C@H]1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C16H16BrN3O5S/c1-9-14(10(2)25-18-9)26(23,24)19-15(21)11-7-8-20(16(11)22)13-6-4-3-5-12(13)17/h3-6,11H,7-8H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyNTMUCYJDGUIIIN-LLVKDONJSA-N
XLogP1.91
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide
CID 56571589
1-(2-bromophenyl)-2-oxo-N-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 112834285
3,5-dimethyl-N-[[(4R)-1-methyl-3,4-dihydro-2H-quinolin-4-yl]methyl]-1,2-oxazole-4-sulfonamide
CID 94640718
3,5-dimethyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)-1,2-oxazole-4-sulfonamide
CID 110424242
3,5-dimethyl-4-[(4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1,2-oxazole
CID 110737858
(3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide
CID 97016489
1-(2-bromophenyl)-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 55790178
2,2-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]cyclopropane-1-carboxamide
CID 78895747
N-[2-(aminomethyl)cyclopentyl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119604411
(3R)-1-(2-bromophenyl)-N-(8-methoxyquinolin-5-yl)-2-oxopyrrolidine-3-carboxamide
CID 97000083
1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78887013
3,5-dimethyl-N-[3-oxo-3-(4-oxo-2,3-dihydroquinolin-1-yl)propyl]-1,2-oxazole-4-sulfonamide
CID 110618333

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide (CID 95760428) is (3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide is Cc1noc(C)c1S(=O)(=O)NC(=O)[C@H]1CCN(c2ccccc2Br)C1=O.
What is the InChIKey of (3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is NTMUCYJDGUIIIN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16BrN3O5S/c1-9-14(10(2)25-18-9)26(23,24)19-15(21)11-7-8-20(16(11)22)13-6-4-3-5-12(13)17/h3-6,11H,7-8H2,1-2H3,(H,19,21)/t11-/m1/s1.
What are the key properties of (3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide?
(3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 442.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95760428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).