N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide

C16H16ClNO2S — CID 51185029

IUPACN-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide
SMILESCC(NC(=O)c1ccc(S(C)=O)cc1)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-11(14-5-3-4-6-15(14)17)18-16(19)12-7-9-13(10-8-12)21(2)20/h3-11H,1-2H3,(H,18,19)
InChIKeyGKTVNWIUZNQHAM-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.57
Rot. Bonds4

About N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide

N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide (PubChem CID 51185029) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide
PubChem CID51185029
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide
SMILESCC(NC(=O)c1ccc(S(C)=O)cc1)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-11(14-5-3-4-6-15(14)17)18-16(19)12-7-9-13(10-8-12)21(2)20/h3-11H,1-2H3,(H,18,19)
InChIKeyGKTVNWIUZNQHAM-UHFFFAOYSA-N
XLogP3.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetamido-N-[(1R)-1-(2-chlorophenyl)ethyl]benzamide
CID 27769015
4-(chloromethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81377370
methyl (3R)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303542
methyl (3S)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303541
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfinylbenzamide
CID 78797054
N-[1-(2-chlorophenyl)ethyl]-4-sulfamoylbenzamide
CID 42910401
4-(2-aminoethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81375650
1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate
CID 18192610
N-[1-(2-chlorophenyl)ethyl]-3-hydroxy-4-methylbenzamide
CID 60701286
N-[4-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55373079
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methylsulfinylbenzamide
CID 86930265
N-[1-(2-chlorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 60786137

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide (CID 51185029) is N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide is CC(NC(=O)c1ccc(S(C)=O)cc1)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide?
The InChIKey is GKTVNWIUZNQHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-11(14-5-3-4-6-15(14)17)18-16(19)12-7-9-13(10-8-12)21(2)20/h3-11H,1-2H3,(H,18,19).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide?
N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide has a molecular weight of 321.83 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide is sourced from PubChem (CID 51185029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).