N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide

C14H20ClNO2S — CID 66136572

IUPACN-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
SMILESCC(CCO)SCC(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO2S/c1-11(6-7-17)19-10-14(18)16(2)9-12-4-3-5-13(15)8-12/h3-5,8,11,17H,6-7,9-10H2,1-2H3
InChIKeyKOJPONUZCUCVHG-UHFFFAOYSA-N
MW301.84 g/mol
LogP2.80
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide

N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide (PubChem CID 66136572) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
PubChem CID66136572
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
SMILESCC(CCO)SCC(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO2S/c1-11(6-7-17)19-10-14(18)16(2)9-12-4-3-5-13(15)8-12/h3-5,8,11,17H,6-7,9-10H2,1-2H3
InChIKeyKOJPONUZCUCVHG-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137180
2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 66232590
4-amino-N-[(3-chlorophenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559058
5-amino-N-[(3-chlorophenyl)methyl]-N-methylhexanamide
CID 82851613
2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 78771093
2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385516
2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 66216849
N-[(3-chlorophenyl)methyl]-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methylacetamide
CID 95326255
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61417460
4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
CID 63309428
N-[(3-chlorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60685725
3-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 64685066

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide (CID 66136572) is N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide is CC(CCO)SCC(=O)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide?
The InChIKey is KOJPONUZCUCVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-11(6-7-17)19-10-14(18)16(2)9-12-4-3-5-13(15)8-12/h3-5,8,11,17H,6-7,9-10H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide?
N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide has a molecular weight of 301.84 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 66136572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).