methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate

C14H18ClNO3S — CID 43407471

IUPACmethyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c1-16(10-14(18)19-2)13(17)4-3-9-20-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyYHWLYGDHAORYEN-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.84
Rot. Bonds7

About methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate

methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate (PubChem CID 43407471) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate
PubChem CID43407471
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Namemethyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c1-16(10-14(18)19-2)13(17)4-3-9-20-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyYHWLYGDHAORYEN-UHFFFAOYSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid
CID 43092152
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
3-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
CID 9438269
N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233830
4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide
CID 78843977
methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate
CID 112812111
3-(4-chlorophenyl)sulfanyl-N-(2-hydroxypropyl)-N-methylpropanamide
CID 62334608
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652
2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid
CID 60826867
4-(4-chlorophenyl)sulfanylbutanoate
CID 2307143
methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 56581084
4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate?
The IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate (CID 43407471) is methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate?
The canonical SMILES for methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate is COC(=O)CN(C)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate?
The InChIKey is YHWLYGDHAORYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-16(10-14(18)19-2)13(17)4-3-9-20-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate?
methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate has a molecular weight of 315.82 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate is sourced from PubChem (CID 43407471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).