methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate

C16H16ClNO4S2 — CID 31765421

IUPACmethyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16ClNO4S2/c1-22-16(19)12-3-2-4-15(11-12)24(20,21)18-9-10-23-14-7-5-13(17)6-8-14/h2-8,11,18H,9-10H2,1H3
InChIKeyZHELJRRIAHQRKE-UHFFFAOYSA-N
MW385.89 g/mol
LogP3.20
Rot. Bonds7

About methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate

methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate (PubChem CID 31765421) has the molecular formula C16H16ClNO4S2 and a molecular weight of 385.89 g/mol. Its IUPAC name is methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate
PubChem CID31765421
Molecular FormulaC16H16ClNO4S2
Molecular Weight385.89 g/mol
Exact Mass385.02
IUPAC Namemethyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16ClNO4S2/c1-22-16(19)12-3-2-4-15(11-12)24(20,21)18-9-10-23-14-7-5-13(17)6-8-14/h2-8,11,18H,9-10H2,1H3
InChIKeyZHELJRRIAHQRKE-UHFFFAOYSA-N
XLogP3.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]benzenesulfonamide
CID 8801384
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
methyl 3-(3-hydroxybutylsulfamoyl)benzoate
CID 64913335
methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
CID 100695565
methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate
CID 115628671
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 33000051
methyl 3-[2-(3-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 34111692
methyl 3-[2-(2-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 100552162
N-[(4-chlorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565294
(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid
CID 104933997

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate?
The IUPAC name of methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate (CID 31765421) is methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate?
The InChIKey is ZHELJRRIAHQRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S2/c1-22-16(19)12-3-2-4-15(11-12)24(20,21)18-9-10-23-14-7-5-13(17)6-8-14/h2-8,11,18H,9-10H2,1H3.
What are the key properties of methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate?
methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate has a molecular weight of 385.89 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate is sourced from PubChem (CID 31765421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).