2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide

C17H18BrNO2S — CID 118654889

IUPAC2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide
SMILESCCNC(=O)CS(=O)C(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO2S/c1-2-19-16(20)12-22(21)17(13-7-4-3-5-8-13)14-9-6-10-15(18)11-14/h3-11,17H,2,12H2,1H3,(H,19,20)
InChIKeyHKGJSUCUPGAJLK-UHFFFAOYSA-N
MW380.31 g/mol
LogP3.42
Rot. Bonds6

About 2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide

2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide (PubChem CID 118654889) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is 2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide
PubChem CID118654889
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC Name2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide
SMILESCCNC(=O)CS(=O)C(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO2S/c1-2-19-16(20)12-22(21)17(13-7-4-3-5-8-13)14-9-6-10-15(18)11-14/h3-11,17H,2,12H2,1H3,(H,19,20)
InChIKeyHKGJSUCUPGAJLK-UHFFFAOYSA-N
XLogP3.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-bromophenyl)ethylamino]-N-ethylacetamide
CID 43566934
2-(3-bromophenyl)-2-(propanoylamino)acetic acid
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(2R)-2-(3-bromophenoxy)-N-(ethylcarbamoyl)-2-phenylacetamide
CID 7818419
2-(3-bromophenyl)-N-hexylpropanamide
CID 176514304
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
N-[2-[1-(3-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 42884462
1-[(4-fluorophenyl)-phenylmethyl]sulfinylpropan-2-one
CID 67474857
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid
CID 83041861
ethane;N-ethyl-3-hydroxy-3-phenylpropanamide
CID 143411629
4-amino-3-(3-bromoanilino)-N-ethylbutanamide
CID 66429291
1-(3-bromophenyl)-2-propan-2-ylsulfinylethanone
CID 64639156

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide?
The IUPAC name of 2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide (CID 118654889) is 2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide.
What is the SMILES notation for 2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide?
The canonical SMILES for 2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide is CCNC(=O)CS(=O)C(c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide?
The InChIKey is HKGJSUCUPGAJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-2-19-16(20)12-22(21)17(13-7-4-3-5-8-13)14-9-6-10-15(18)11-14/h3-11,17H,2,12H2,1H3,(H,19,20).
What are the key properties of 2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide?
2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide has a molecular weight of 380.31 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)-phenylmethyl]sulfinyl-N-ethylacetamide is sourced from PubChem (CID 118654889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).