3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide

C16H14BrF2NO2S — CID 60564287

IUPAC3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide
SMILESO=C(CCSc1ccc(Br)cc1)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H14BrF2NO2S/c17-11-5-7-12(8-6-11)23-10-9-15(21)20-13-3-1-2-4-14(13)22-16(18)19/h1-8,16H,9-10H2,(H,20,21)
InChIKeyBHZLNCNUFWJQNR-UHFFFAOYSA-N
MW402.26 g/mol
LogP5.17
Rot. Bonds7

About 3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide

3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide (PubChem CID 60564287) has the molecular formula C16H14BrF2NO2S and a molecular weight of 402.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide
PubChem CID60564287
Molecular FormulaC16H14BrF2NO2S
Molecular Weight402.26 g/mol
Exact Mass400.99
IUPAC Name3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide
SMILESO=C(CCSc1ccc(Br)cc1)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H14BrF2NO2S/c17-11-5-7-12(8-6-11)23-10-9-15(21)20-13-3-1-2-4-14(13)22-16(18)19/h1-8,16H,9-10H2,(H,20,21)
InChIKeyBHZLNCNUFWJQNR-UHFFFAOYSA-N
XLogP5.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.26
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)-N-[2-(difluoromethoxy)phenyl]-4-oxobutanamide
CID 38169110
N-[2-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2994410
N-[2-(difluoromethoxy)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 2995782
3-(4-fluorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 30281645
N-(4-bromophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546484
N-[2-(difluoromethoxy)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 2591520
2-(4-bromo-2-fluorophenoxy)-N-[2-(difluoromethoxy)phenyl]acetamide
CID 26894979
2-cyclohexyl-N-[2-(difluoromethoxy)phenyl]acetamide
CID 112793238
N-[2-(difluoromethoxy)phenyl]-3-hydroxy-3-phenylpropanamide
CID 110883082
N-[4-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 7941129
N-[2-(difluoromethoxy)phenyl]-2-(2-hydroxyphenyl)acetamide
CID 78991445
2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid
CID 5019415

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide (CID 60564287) is 3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide is O=C(CCSc1ccc(Br)cc1)Nc1ccccc1OC(F)F.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide?
The InChIKey is BHZLNCNUFWJQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO2S/c17-11-5-7-12(8-6-11)23-10-9-15(21)20-13-3-1-2-4-14(13)22-16(18)19/h1-8,16H,9-10H2,(H,20,21).
What are the key properties of 3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide?
3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide has a molecular weight of 402.26 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-N-[2-(difluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 60564287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).