2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide

C16H16ClNO2S — CID 63311148

IUPAC2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCc2cccc(CO)c2)c1
InChIInChI=1S/C16H16ClNO2S/c1-21-13-5-6-15(17)14(8-13)16(20)18-9-11-3-2-4-12(7-11)10-19/h2-8,19H,9-10H2,1H3,(H,18,20)
InChIKeyYISSEMHMOMOYIM-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.48
Rot. Bonds5

About 2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide

2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide (PubChem CID 63311148) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide
PubChem CID63311148
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCc2cccc(CO)c2)c1
InChIInChI=1S/C16H16ClNO2S/c1-21-13-5-6-15(17)14(8-13)16(20)18-9-11-3-2-4-12(7-11)10-19/h2-8,19H,9-10H2,1H3,(H,18,20)
InChIKeyYISSEMHMOMOYIM-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfanylbenzamide
CID 26692390
2,4-dichloro-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 63311480
2-chloro-5-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 2995885
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
CID 19292310
2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide
CID 46662404
3-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-4-carboxamide
CID 66483783
N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 114307468
2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide
CID 107319089
2-chloro-5-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78780256
2-amino-5-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 107210212
5-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide
CID 63311043

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide (CID 63311148) is 2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NCc2cccc(CO)c2)c1.
What is the InChIKey of 2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide?
The InChIKey is YISSEMHMOMOYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-21-13-5-6-15(17)14(8-13)16(20)18-9-11-3-2-4-12(7-11)10-19/h2-8,19H,9-10H2,1H3,(H,18,20).
What are the key properties of 2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide?
2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide has a molecular weight of 321.83 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 63311148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).