N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

C18H19ClN2O2S — CID 2579405

IUPACN-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19ClN2O2S/c1-13(22)20-10-11-21-18(23)15-4-2-14(3-5-15)12-24-17-8-6-16(19)7-9-17/h2-9H,10-12H2,1H3,(H,20,22)(H,21,23)
InChIKeyMBNZGOKIVHUUKS-UHFFFAOYSA-N
MW362.88 g/mol
LogP3.50
Rot. Bonds7

About N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (PubChem CID 2579405) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
PubChem CID2579405
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC NameN-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19ClN2O2S/c1-13(22)20-10-11-21-18(23)15-4-2-14(3-5-15)12-24-17-8-6-16(19)7-9-17/h2-9H,10-12H2,1H3,(H,20,22)(H,21,23)
InChIKeyMBNZGOKIVHUUKS-UHFFFAOYSA-N
XLogP3.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
CID 3277297
[4-(4-Chloro-phenylsulfanylmethyl)-phenyl]-(4-methyl-piperidin-1-yl)-methanone
CID 1153922
N-[(1R)-2-amino-1-phenylethyl]-5-(2-chlorophenyl)-2-methylthiophene-3-carboxamide
CID 129012089
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone
CID 146025790
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methylthiophene-2-carboxamide
CID 2532766
N-[2-(4-chlorophenyl)sulfanylacetyl]benzamide
CID 2567536
4-cyano-N-(3-phenylsulfanylpropyl)benzamide
CID 4792267
2-chloro-N-(cyclohexylmethyl)-5-methylsulfonylbenzamide
CID 4795148
2-chloro-N-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]benzamide
CID 9507811
3-chloro-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 16277985
2-chloro-N-(2-phenylsulfanylethyl)benzamide
CID 2284706
Benzamide, 4-methyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)thio]ethyl]-
CID 3821210

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (CID 2579405) is N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is CC(=O)NCCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The InChIKey is MBNZGOKIVHUUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-13(22)20-10-11-21-18(23)15-4-2-14(3-5-15)12-24-17-8-6-16(19)7-9-17/h2-9H,10-12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide has a molecular weight of 362.88 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 2579405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).