4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride

C13H20Cl2N2OS — CID 119500449

IUPAC4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
SMILESCNCCNC(=O)CCCSc1ccc(Cl)cc1.Cl
InChIInChI=1S/C13H19ClN2OS.ClH/c1-15-8-9-16-13(17)3-2-10-18-12-6-4-11(14)5-7-12;/h4-7,15H,2-3,8-10H2,1H3,(H,16,17);1H
InChIKeyCEBHCIPJYYJMNU-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.97
Rot. Bonds8

About 4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride

4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride (PubChem CID 119500449) has the molecular formula C13H20Cl2N2OS and a molecular weight of 323.29 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
PubChem CID119500449
Molecular FormulaC13H20Cl2N2OS
Molecular Weight323.29 g/mol
Exact Mass322.07
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
SMILESCNCCNC(=O)CCCSc1ccc(Cl)cc1.Cl
InChIInChI=1S/C13H19ClN2OS.ClH/c1-15-8-9-16-13(17)3-2-10-18-12-6-4-11(14)5-7-12;/h4-7,15H,2-3,8-10H2,1H3,(H,16,17);1H
InChIKeyCEBHCIPJYYJMNU-UHFFFAOYSA-N
XLogP2.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.97
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

3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431353
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
4-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]butanamide
CID 112759806
4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide
CID 96542840
4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 27742915
4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194
4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine
CID 62583689
N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 113227505
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxy-2-methylbutyl)butanamide
CID 65109878
4-chloro-N-[2-[4-(methylamino)butanoylamino]ethyl]benzamide;hydrochloride
CID 119703400
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride (CID 119500449) is 4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride is CNCCNC(=O)CCCSc1ccc(Cl)cc1.Cl.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride?
The InChIKey is CEBHCIPJYYJMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS.ClH/c1-15-8-9-16-13(17)3-2-10-18-12-6-4-11(14)5-7-12;/h4-7,15H,2-3,8-10H2,1H3,(H,16,17);1H.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride?
4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride has a molecular weight of 323.29 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119500449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).