4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide

C15H21BrN2O3S — CID 27670291

IUPAC4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCCC1
InChIInChI=1S/C15H21BrN2O3S/c1-11(2)14(15(19)18-9-3-4-10-18)17-22(20,21)13-7-5-12(16)6-8-13/h5-8,11,14,17H,3-4,9-10H2,1-2H3/t14-/m0/s1
InChIKeyBUFSSGDZACNJBQ-AWEZNQCLSA-N
MW389.32 g/mol
LogP2.37
Rot. Bonds5

About 4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide

4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide (PubChem CID 27670291) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
PubChem CID27670291
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCCC1
InChIInChI=1S/C15H21BrN2O3S/c1-11(2)14(15(19)18-9-3-4-10-18)17-22(20,21)13-7-5-12(16)6-8-13/h5-8,11,14,17H,3-4,9-10H2,1-2H3/t14-/m0/s1
InChIKeyBUFSSGDZACNJBQ-AWEZNQCLSA-N
XLogP2.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 56520176
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
CID 110349136
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide
CID 110348691
(2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide
CID 46482120
4-methyl-N-[(2S,3R)-3-methyl-1,4-dioxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 58703519
4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]benzenesulfonamide
CID 41255102
N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide
CID 9166071
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 18108558
4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 38047743
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide
CID 60618353

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide (CID 27670291) is 4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide is CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCCC1.
What is the InChIKey of 4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide?
The InChIKey is BUFSSGDZACNJBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-11(2)14(15(19)18-9-3-4-10-18)17-22(20,21)13-7-5-12(16)6-8-13/h5-8,11,14,17H,3-4,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide?
4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide has a molecular weight of 389.32 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 27670291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).