methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate

C19H21ClN2O5S2 — CID 126507693

IUPACmethyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIInChI=1S/C19H21ClN2O5S2/c1-27-18(23)8-5-9-22-19(24)14-10-17(29(21,25)26)15(20)11-16(14)28-12-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,22,24)(H2,21,25,26)
InChIKeyCPFIGMBLLZNRDF-UHFFFAOYSA-N
MW456.97 g/mol
LogP2.96
Rot. Bonds9

About methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate

methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate (PubChem CID 126507693) has the molecular formula C19H21ClN2O5S2 and a molecular weight of 456.97 g/mol. Its IUPAC name is methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate
PubChem CID126507693
Molecular FormulaC19H21ClN2O5S2
Molecular Weight456.97 g/mol
Exact Mass456.06
IUPAC Namemethyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIInChI=1S/C19H21ClN2O5S2/c1-27-18(23)8-5-9-22-19(24)14-10-17(29(21,25)26)15(20)11-16(14)28-12-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,22,24)(H2,21,25,26)
InChIKeyCPFIGMBLLZNRDF-UHFFFAOYSA-N
XLogP2.96
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide
CID 126508087
4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
CID 126508406
N-butyl-4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide
CID 126508480
Methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate
CID 126508837
N-butyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide
CID 126509009
4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide
CID 126509224
3-[(4-Chloro-2-phenylsulfanyl-5-sulfamoyl-benzoyl)amino]propyl acetate
CID 126506968
Methyl 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate
CID 126507285
2-benzylsulfonyl-4-chloro-N-(2-hydroxyethyl)-5-sulfamoylbenzamide
CID 126507400
4-chloro-N-(2-hydroxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide
CID 126507415
2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide
CID 126507531
4-[(2-Benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid
CID 126507792

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate (CID 126507693) is methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate is COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1.
What is the InChIKey of methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate?
The InChIKey is CPFIGMBLLZNRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S2/c1-27-18(23)8-5-9-22-19(24)14-10-17(29(21,25)26)15(20)11-16(14)28-12-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,22,24)(H2,21,25,26).
What are the key properties of methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate?
methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate has a molecular weight of 456.97 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate is sourced from PubChem (CID 126507693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).