N-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide

C17H18BrFN2O3S — CID 34866736

IUPACN-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide
SMILESCN(Cc1ccccc1Br)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18BrFN2O3S/c1-20(11-13-5-3-4-6-16(13)18)17(22)12-21(2)25(23,24)15-9-7-14(19)8-10-15/h3-10H,11-12H2,1-2H3
InChIKeyIXOJCEXWHSCKEQ-UHFFFAOYSA-N
MW429.31 g/mol
LogP2.87
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide

N-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide (PubChem CID 34866736) has the molecular formula C17H18BrFN2O3S and a molecular weight of 429.31 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide
PubChem CID34866736
Molecular FormulaC17H18BrFN2O3S
Molecular Weight429.31 g/mol
Exact Mass428.02
IUPAC NameN-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide
SMILESCN(Cc1ccccc1Br)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18BrFN2O3S/c1-20(11-13-5-3-4-6-16(13)18)17(22)12-21(2)25(23,24)15-9-7-14(19)8-10-15/h3-10H,11-12H2,1-2H3
InChIKeyIXOJCEXWHSCKEQ-UHFFFAOYSA-N
XLogP2.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzenesulfonyl(methyl)amino]-N-[(2-ethoxyphenyl)methyl]-N-methylacetamide
CID 55957400
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide
CID 61419915
N-[2-(2-fluorophenoxy)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 26960625
N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-4-fluorobenzamide
CID 31215861
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 9368344
N-[(2-bromophenyl)methyl]-2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-methylacetamide
CID 78964341
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
N-benzyl-2-[(4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 1329406
3-(2-bromophenyl)-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 55833951
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 92511368
3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987110
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide (CID 34866736) is N-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide is CN(Cc1ccccc1Br)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide?
The InChIKey is IXOJCEXWHSCKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O3S/c1-20(11-13-5-3-4-6-16(13)18)17(22)12-21(2)25(23,24)15-9-7-14(19)8-10-15/h3-10H,11-12H2,1-2H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide?
N-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide has a molecular weight of 429.31 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 34866736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).