2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide

C13H18ClNO2S — CID 113339473

IUPAC2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide
SMILESCCN(CCCO)C(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C13H18ClNO2S/c1-3-15(7-4-8-16)13(17)11-9-10(18-2)5-6-12(11)14/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyRNDVFPQHTNYKRJ-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.91
Rot. Bonds6

About 2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide

2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide (PubChem CID 113339473) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide
PubChem CID113339473
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide
SMILESCCN(CCCO)C(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C13H18ClNO2S/c1-3-15(7-4-8-16)13(17)11-9-10(18-2)5-6-12(11)14/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyRNDVFPQHTNYKRJ-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(3-hydroxypropyl)-N-methyl-5-methylsulfanylbenzamide
CID 114230616
2-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-methylsulfanylbenzamide
CID 79381069
2-chloro-N-ethyl-N-(3-hydroxypropyl)benzamide
CID 115771499
2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802576
2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide
CID 107319089
2-chloro-N-(3-chloropropyl)-N-ethyl-5-hydroxybenzamide
CID 106503200
N-ethyl-5-fluoro-N-(3-hydroxypropyl)-2-methylbenzamide
CID 113339465
2-chloro-N-(2-hydroxyethyl)-5-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106612857
2-amino-N-ethyl-4-fluoro-N-(3-hydroxypropyl)benzamide
CID 113468555
N-(2-aminoethyl)-2-chloro-5-methylsulfanyl-N-(2-phenylethyl)benzamide
CID 120886368
N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide
CID 80670603
2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid
CID 50877579

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide (CID 113339473) is 2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide is CCN(CCCO)C(=O)c1cc(SC)ccc1Cl.
What is the InChIKey of 2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide?
The InChIKey is RNDVFPQHTNYKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-3-15(7-4-8-16)13(17)11-9-10(18-2)5-6-12(11)14/h5-6,9,16H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide?
2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide has a molecular weight of 287.81 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide is sourced from PubChem (CID 113339473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).