1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide

C16H21BrN2O3S — CID 75455510

IUPAC1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCC(CS(C)=O)N(C)C(=O)C1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C16H21BrN2O3S/c1-11(10-23(3)22)18(2)15(20)12-8-9-19(16(12)21)14-7-5-4-6-13(14)17/h4-7,11-12H,8-10H2,1-3H3
InChIKeyPDRHAWRPNVKJQE-UHFFFAOYSA-N
MW401.33 g/mol
LogP2.03
Rot. Bonds5

About 1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide

1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 75455510) has the molecular formula C16H21BrN2O3S and a molecular weight of 401.33 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide
PubChem CID75455510
Molecular FormulaC16H21BrN2O3S
Molecular Weight401.33 g/mol
Exact Mass400.05
IUPAC Name1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCC(CS(C)=O)N(C)C(=O)C1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C16H21BrN2O3S/c1-11(10-23(3)22)18(2)15(20)12-8-9-19(16(12)21)14-7-5-4-6-13(14)17/h4-7,11-12H,8-10H2,1-3H3
InChIKeyPDRHAWRPNVKJQE-UHFFFAOYSA-N
XLogP2.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125120843
(2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125120844
2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-cyclopropylamino]acetic acid
CID 124703151
2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119225559
N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120506040
1-(2-bromophenyl)-N-(2-hydroxy-2-phenylethyl)-2-oxopyrrolidine-3-carboxamide
CID 112834405
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119368549
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363528
(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248
(3S)-1-(2-bromophenyl)-3-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 94010469
1-(2-bromophenyl)-2-oxo-N-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 112834285
3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177355

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide (CID 75455510) is 1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide is CC(CS(C)=O)N(C)C(=O)C1CCN(c2ccccc2Br)C1=O.
What is the InChIKey of 1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is PDRHAWRPNVKJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3S/c1-11(10-23(3)22)18(2)15(20)12-8-9-19(16(12)21)14-7-5-4-6-13(14)17/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of 1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide?
1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 401.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 75455510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).