3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide

C17H18ClNO3S — CID 56808114

IUPAC3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide
SMILESCOc1ccc(Cl)cc1CS(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C17H18ClNO3S/c1-22-16-8-7-14(18)11-13(16)12-23(21)10-9-17(20)19-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,19,20)
InChIKeyWHSCBCRHSUNNBQ-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.63
Rot. Bonds7

About 3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide

3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide (PubChem CID 56808114) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide
PubChem CID56808114
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide
SMILESCOc1ccc(Cl)cc1CS(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C17H18ClNO3S/c1-22-16-8-7-14(18)11-13(16)12-23(21)10-9-17(20)19-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,19,20)
InChIKeyWHSCBCRHSUNNBQ-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]acetic acid
CID 60983231
3-(2-methoxyphenyl)-N-phenylpropanamide
CID 7732837
3-(2-methoxy-5-methylphenyl)-N-phenylpropanamide
CID 154159479
N'-[(5-chloro-2-methoxyphenyl)methylideneamino]-N-phenylbutanediamide
CID 5003294
3-ethylsulfinyl-N-phenylpropanamide
CID 143299200
(2R)-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-N-phenylpropanamide
CID 51933875
2-[2-(2-aminoethyl)-4-chlorophenoxy]-N-phenylacetamide
CID 60906318
2-[3-(5-chloro-2-methoxyphenyl)propanoylamino]acetic acid
CID 82043100
2-(5-chloro-2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 15907736
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-phenylacetamide
CID 43277899
N-[4-(5-chloro-2-methoxyanilino)phenyl]-3-phenoxypropanamide
CID 112987250
(5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981667

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide (CID 56808114) is 3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide is COc1ccc(Cl)cc1CS(=O)CCC(=O)Nc1ccccc1.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide?
The InChIKey is WHSCBCRHSUNNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-22-16-8-7-14(18)11-13(16)12-23(21)10-9-17(20)19-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,19,20).
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide?
3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide has a molecular weight of 351.86 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methylsulfinyl]-N-phenylpropanamide is sourced from PubChem (CID 56808114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).