3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide

C17H17BrFNOS — CID 55997454

IUPAC3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C17H17BrFNOS/c1-20(12-13-2-6-15(19)7-3-13)17(21)10-11-22-16-8-4-14(18)5-9-16/h2-9H,10-12H2,1H3
InChIKeyBEIBZMLCTIXAAU-UHFFFAOYSA-N
MW382.30 g/mol
LogP4.73
Rot. Bonds6

About 3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide

3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 55997454) has the molecular formula C17H17BrFNOS and a molecular weight of 382.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID55997454
Molecular FormulaC17H17BrFNOS
Molecular Weight382.30 g/mol
Exact Mass381.02
IUPAC Name3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C17H17BrFNOS/c1-20(12-13-2-6-15(19)7-3-13)17(21)10-11-22-16-8-4-14(18)5-9-16/h2-9H,10-12H2,1H3
InChIKeyBEIBZMLCTIXAAU-UHFFFAOYSA-N
XLogP4.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 112760111
N-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233831
3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64512641
N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454
2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 26570911
3-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 39242618
3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 112792574
N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233830
N-(4-bromophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546484
N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide
CID 103208559
3-(2-bromophenyl)-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 55833951
N-[(4-bromophenyl)methyl]-N-methyldecanamide
CID 65428442

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide (CID 55997454) is 3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide is CN(Cc1ccc(F)cc1)C(=O)CCSc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is BEIBZMLCTIXAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNOS/c1-20(12-13-2-6-15(19)7-3-13)17(21)10-11-22-16-8-4-14(18)5-9-16/h2-9H,10-12H2,1H3.
What are the key properties of 3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide?
3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 382.30 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 55997454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).