4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide

C13H17BrN2O4S — CID 71857995

IUPAC4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CC[C@H](O)C1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O4S/c1-15(9-13(18)16-7-6-11(17)8-16)21(19,20)12-4-2-10(14)3-5-12/h2-5,11,17H,6-9H2,1H3/t11-/m0/s1
InChIKeyGZUJUQRRDJSCDO-NSHDSACASA-N
MW377.26 g/mol
LogP0.66
Rot. Bonds4

About 4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide

4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide (PubChem CID 71857995) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
PubChem CID71857995
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CC[C@H](O)C1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O4S/c1-15(9-13(18)16-7-6-11(17)8-16)21(19,20)12-4-2-10(14)3-5-12/h2-5,11,17H,6-9H2,1H3/t11-/m0/s1
InChIKeyGZUJUQRRDJSCDO-NSHDSACASA-N
XLogP0.66
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 75400448
1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354063
N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide
CID 46492749
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 119484347
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 119378427
N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide;hydrochloride
CID 119372938
4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride
CID 119472559
3-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131148
N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride
CID 119638514
2-[(4-bromophenyl)sulfonyl-methylamino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 38950654
4-chloro-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 119645347
N-methyl-N-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride
CID 119576332

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide (CID 71857995) is 4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide is CN(CC(=O)N1CC[C@H](O)C1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The InChIKey is GZUJUQRRDJSCDO-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-15(9-13(18)16-7-6-11(17)8-16)21(19,20)12-4-2-10(14)3-5-12/h2-5,11,17H,6-9H2,1H3/t11-/m0/s1.
What are the key properties of 4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide has a molecular weight of 377.26 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 71857995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).