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

C19H20ClNO3S — CID 112812111

IUPACmethyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3S/c1-21(17-7-4-3-6-16(17)19(23)24-2)18(22)8-5-13-25-15-11-9-14(20)10-12-15/h3-4,6-7,9-12H,5,8,13H2,1-2H3
InChIKeyMLLAHZAGJSGYHL-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.66
Rot. Bonds7

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

methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate (PubChem CID 112812111) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate
PubChem CID112812111
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Namemethyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3S/c1-21(17-7-4-3-6-16(17)19(23)24-2)18(22)8-5-13-25-15-11-9-14(20)10-12-15/h3-4,6-7,9-12H,5,8,13H2,1-2H3
InChIKeyMLLAHZAGJSGYHL-UHFFFAOYSA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.66
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

methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate
CID 43407471
methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate
CID 43423111
methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate
CID 43423098
4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide
CID 78843977
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
methyl 2-[methyl(3-oxododecanoyl)amino]benzoate
CID 87566674
methyl 2-[3-cyclopentylpropanoyl(methyl)amino]benzoate
CID 43409536
methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate
CID 55468208
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate
CID 55469777
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652239

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate?
The IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate (CID 112812111) is methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate?
The canonical SMILES for methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate?
The InChIKey is MLLAHZAGJSGYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-21(17-7-4-3-6-16(17)19(23)24-2)18(22)8-5-13-25-15-11-9-14(20)10-12-15/h3-4,6-7,9-12H,5,8,13H2,1-2H3.
What are the key properties of methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate?
methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate has a molecular weight of 377.89 g/mol, XLogP of 4.66, 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]benzoate is sourced from PubChem (CID 112812111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).