2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide

C13H18BrFN2O3S — CID 116528817

IUPAC2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2O3S/c1-9(2)7-16-13(18)8-17(3)21(19,20)12-5-4-10(14)6-11(12)15/h4-6,9H,7-8H2,1-3H3,(H,16,18)
InChIKeyNXVDHZMVYOUNKD-UHFFFAOYSA-N
MW381.27 g/mol
LogP1.98
Rot. Bonds6

About 2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide

2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide (PubChem CID 116528817) has the molecular formula C13H18BrFN2O3S and a molecular weight of 381.27 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
PubChem CID116528817
Molecular FormulaC13H18BrFN2O3S
Molecular Weight381.27 g/mol
Exact Mass380.02
IUPAC Name2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2O3S/c1-9(2)7-16-13(18)8-17(3)21(19,20)12-5-4-10(14)6-11(12)15/h4-6,9H,7-8H2,1-3H3,(H,16,18)
InChIKeyNXVDHZMVYOUNKD-UHFFFAOYSA-N
XLogP1.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 116528263
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 27209258
2-[(4-bromo-3-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 107650373
4-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 75509763
4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 116527699
4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 116528243
4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide
CID 97455770
4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 116527769
4-bromo-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 116528424
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103190530
4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide
CID 114386523
[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387877

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide (CID 116528817) is 2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide?
The InChIKey is NXVDHZMVYOUNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3S/c1-9(2)7-16-13(18)8-17(3)21(19,20)12-5-4-10(14)6-11(12)15/h4-6,9H,7-8H2,1-3H3,(H,16,18).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide?
2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide has a molecular weight of 381.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 116528817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).