3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide

C13H16BrFN2O4S — CID 168940429

IUPAC3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN2O4S/c1-16(9-13(18)17-4-6-21-7-5-17)22(19,20)10-2-3-12(15)11(14)8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyOBEVZFQQYOLBOM-UHFFFAOYSA-N
MW395.25 g/mol
LogP1.07
Rot. Bonds4

About 3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide

3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide (PubChem CID 168940429) has the molecular formula C13H16BrFN2O4S and a molecular weight of 395.25 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
PubChem CID168940429
Molecular FormulaC13H16BrFN2O4S
Molecular Weight395.25 g/mol
Exact Mass394.00
IUPAC Name3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN2O4S/c1-16(9-13(18)17-4-6-21-7-5-17)22(19,20)10-2-3-12(15)11(14)8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyOBEVZFQQYOLBOM-UHFFFAOYSA-N
XLogP1.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967420
(2-morpholin-4-yl-2-oxoethyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976407
2,5-dimethoxy-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1022064
4-fluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 895452
2-(3-bromo-4-fluoroanilino)-1-morpholin-4-ylethanone
CID 113242520
4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 116528243
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 43057734
2-[(4-bromophenyl)sulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetic acid
CID 56694556
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891
N-methyl-N-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 51884778
4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]morpholine-2-carboxylic acid
CID 119238890
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 21373020

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide (CID 168940429) is 3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide is CN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The InChIKey is OBEVZFQQYOLBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O4S/c1-16(9-13(18)17-4-6-21-7-5-17)22(19,20)10-2-3-12(15)11(14)8-10/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide has a molecular weight of 395.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide is sourced from PubChem (CID 168940429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).