2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide

C17H18BrNO3S2 — CID 86971404

IUPAC2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide
SMILESCCS(=O)(=O)c1cccc(NC(=O)C(C)Sc2ccc(Br)cc2)c1
InChIInChI=1S/C17H18BrNO3S2/c1-3-24(21,22)16-6-4-5-14(11-16)19-17(20)12(2)23-15-9-7-13(18)8-10-15/h4-12H,3H2,1-2H3,(H,19,20)
InChIKeySFMVFFKJCLFYMT-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.36
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide

2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide (PubChem CID 86971404) has the molecular formula C17H18BrNO3S2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide
PubChem CID86971404
Molecular FormulaC17H18BrNO3S2
Molecular Weight428.37 g/mol
Exact Mass426.99
IUPAC Name2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide
SMILESCCS(=O)(=O)c1cccc(NC(=O)C(C)Sc2ccc(Br)cc2)c1
InChIInChI=1S/C17H18BrNO3S2/c1-3-24(21,22)16-6-4-5-14(11-16)19-17(20)12(2)23-15-9-7-13(18)8-10-15/h4-12H,3H2,1-2H3,(H,19,20)
InChIKeySFMVFFKJCLFYMT-UHFFFAOYSA-N
XLogP4.36
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[3-(diethylsulfamoyl)phenyl]-2-phenylsulfanylpropanamide
CID 8883782
(2R)-2-(4-fluorophenyl)sulfanyl-N-(3-sulfamoylphenyl)propanamide
CID 40741893
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 7553941
(2S)-N-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 126133104
4-[2-(4-bromophenyl)sulfanylpropanoylamino]benzamide
CID 16554795
4-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]benzamide
CID 7785394
(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9404178
(2S)-N-(4-bromophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 7553826
(2S)-2-(4-bromophenyl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 7785397
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-phenylsulfanylpropanamide
CID 46665393
(2R)-N-(4-acetylphenyl)-2-(4-bromophenyl)sulfanylpropanamide
CID 2561528
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-phenylpropanamide
CID 22776010

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide (CID 86971404) is 2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide is CCS(=O)(=O)c1cccc(NC(=O)C(C)Sc2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide?
The InChIKey is SFMVFFKJCLFYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S2/c1-3-24(21,22)16-6-4-5-14(11-16)19-17(20)12(2)23-15-9-7-13(18)8-10-15/h4-12H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide?
2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide has a molecular weight of 428.37 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-(3-ethylsulfonylphenyl)propanamide is sourced from PubChem (CID 86971404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).