ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate

C14H18ClNO3S — CID 60811652

IUPACethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c1-2-19-14(18)10-16-13(17)4-3-9-20-12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyKPPNHDGKQXQMAS-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.89
Rot. Bonds8

About ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate

ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate (PubChem CID 60811652) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
PubChem CID60811652
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Nameethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c1-2-19-14(18)10-16-13(17)4-3-9-20-12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyKPPNHDGKQXQMAS-UHFFFAOYSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-phenylsulfanylbutanoylamino)acetate
CID 14708923
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxy-2-methylbutyl)butanamide
CID 65109878
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
N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 113227505
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191756
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide
CID 112792876
3-(4-chlorophenyl)sulfanyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 9224495
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500449
4-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]butanamide
CID 112759806

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate?
The IUPAC name of ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate (CID 60811652) is ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate.
What is the SMILES notation for ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate?
The canonical SMILES for ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate is CCOC(=O)CNC(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate?
The InChIKey is KPPNHDGKQXQMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-2-19-14(18)10-16-13(17)4-3-9-20-12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate?
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate has a molecular weight of 315.82 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate is sourced from PubChem (CID 60811652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).