2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide

C17H23ClN2O2S — CID 78779568

IUPAC2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C17H23ClN2O2S/c18-14-6-8-15(9-7-14)23-13-16(21)19-10-4-12-20-11-3-1-2-5-17(20)22/h6-9H,1-5,10-13H2,(H,19,21)
InChIKeyBUVGVMZYHOFDJA-UHFFFAOYSA-N
MW354.90 g/mol
LogP3.34
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide (PubChem CID 78779568) has the molecular formula C17H23ClN2O2S and a molecular weight of 354.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
PubChem CID78779568
Molecular FormulaC17H23ClN2O2S
Molecular Weight354.90 g/mol
Exact Mass354.12
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C17H23ClN2O2S/c18-14-6-8-15(9-7-14)23-13-16(21)19-10-4-12-20-11-3-1-2-5-17(20)22/h6-9H,1-5,10-13H2,(H,19,21)
InChIKeyBUVGVMZYHOFDJA-UHFFFAOYSA-N
XLogP3.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 8787363
2-(2-chlorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 35498934
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
CID 78791575
2-[(4-chlorophenyl)methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 87013297
N'-[(4-chlorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 18588547
4-chloro-N-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]benzamide
CID 18161251
4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46521635
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
2-(2-oxopiperidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86984731
N-[3-(4-chlorophenyl)propyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 99999193
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide (CID 78779568) is 2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide is O=C(CSc1ccc(Cl)cc1)NCCCN1CCCCCC1=O.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The InChIKey is BUVGVMZYHOFDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2S/c18-14-6-8-15(9-7-14)23-13-16(21)19-10-4-12-20-11-3-1-2-5-17(20)22/h6-9H,1-5,10-13H2,(H,19,21).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide has a molecular weight of 354.90 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide is sourced from PubChem (CID 78779568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).