N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide

C16H16ClNO2S — CID 110004599

IUPACN-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC(CO)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO2S/c1-21-14-8-4-12(5-9-14)16(20)18-15(10-19)11-2-6-13(17)7-3-11/h2-9,15,19H,10H2,1H3,(H,18,20)
InChIKeyJXQPIRUPZYIDOP-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.53
Rot. Bonds5

About N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide

N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide (PubChem CID 110004599) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
PubChem CID110004599
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC(CO)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO2S/c1-21-14-8-4-12(5-9-14)16(20)18-15(10-19)11-2-6-13(17)7-3-11/h2-9,15,19H,10H2,1H3,(H,18,20)
InChIKeyJXQPIRUPZYIDOP-UHFFFAOYSA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-(methylsulfanylmethyl)benzamide
CID 110004301
4-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43874065
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-ethoxybenzamide
CID 110004555
4-chloro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide
CID 90581781
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 110004658
4-chloro-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 841144
(3R)-3-(4-chlorophenyl)-3-[(4-methylbenzoyl)amino]propanoate
CID 7310731
4-acetyl-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 99699618
2-chloro-N-[1-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110004367
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
3-chloro-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944456

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide (CID 110004599) is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NC(CO)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide?
The InChIKey is JXQPIRUPZYIDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-21-14-8-4-12(5-9-14)16(20)18-15(10-19)11-2-6-13(17)7-3-11/h2-9,15,19H,10H2,1H3,(H,18,20).
What are the key properties of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide?
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide has a molecular weight of 321.83 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 110004599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).