4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide

C16H18BrFN2O2S — CID 16594985

IUPAC4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)Cc1ccc(F)cc1Br
InChIInChI=1S/C16H18BrFN2O2S/c1-11(12-4-7-15(8-5-12)23(19,21)22)20(2)10-13-3-6-14(18)9-16(13)17/h3-9,11H,10H2,1-2H3,(H2,19,21,22)
InChIKeyIPFYCXRYXOMYAP-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.43
Rot. Bonds5

About 4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide

4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide (PubChem CID 16594985) has the molecular formula C16H18BrFN2O2S and a molecular weight of 401.30 g/mol. Its IUPAC name is 4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
PubChem CID16594985
Molecular FormulaC16H18BrFN2O2S
Molecular Weight401.30 g/mol
Exact Mass400.03
IUPAC Name4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)Cc1ccc(F)cc1Br
InChIInChI=1S/C16H18BrFN2O2S/c1-11(12-4-7-15(8-5-12)23(19,21)22)20(2)10-13-3-6-14(18)9-16(13)17/h3-9,11H,10H2,1-2H3,(H2,19,21,22)
InChIKeyIPFYCXRYXOMYAP-UHFFFAOYSA-N
XLogP3.43
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-[(5-fluoro-2-methylphenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 124885486
N-[(2-bromo-4-fluorophenyl)methyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 63458512
4-[1-[(4-bromophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 46615150
5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 138003654
4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 46615125
4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 46615077
4-[(1R)-1-[(4-chlorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 35886708
2,4-difluoro-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 46635547
1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine
CID 81189216
4-[1-[methyl(quinolin-8-ylmethyl)amino]ethyl]benzenesulfonamide
CID 42929119
4-[(1R)-1-[methyl(2-methylprop-2-enyl)amino]ethyl]benzenesulfonamide
CID 94343786
4-[1-[methyl(2-methylprop-2-enyl)amino]ethyl]benzenesulfonamide
CID 51226899

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide (CID 16594985) is 4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide is CC(c1ccc(S(N)(=O)=O)cc1)N(C)Cc1ccc(F)cc1Br.
What is the InChIKey of 4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide?
The InChIKey is IPFYCXRYXOMYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O2S/c1-11(12-4-7-15(8-5-12)23(19,21)22)20(2)10-13-3-6-14(18)9-16(13)17/h3-9,11H,10H2,1-2H3,(H2,19,21,22).
What are the key properties of 4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide?
4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide has a molecular weight of 401.30 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 16594985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).