methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate

C19H22N2O5S — CID 109062626

IUPACmethyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate
SMILESCCCCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H22N2O5S/c1-3-4-12-20-18(22)15-6-5-7-17(13-15)27(24,25)21-16-10-8-14(9-11-16)19(23)26-2/h5-11,13,21H,3-4,12H2,1-2H3,(H,20,22)
InChIKeySLLOHQKOHWPQKR-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.80
Rot. Bonds8

About methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate

methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate (PubChem CID 109062626) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate
PubChem CID109062626
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate
SMILESCCCCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H22N2O5S/c1-3-4-12-20-18(22)15-6-5-7-17(13-15)27(24,25)21-16-10-8-14(9-11-16)19(23)26-2/h5-11,13,21H,3-4,12H2,1-2H3,(H,20,22)
InChIKeySLLOHQKOHWPQKR-UHFFFAOYSA-N
XLogP2.80
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenyl)sulfamoyl]-N-pentylbenzamide
CID 7964289
3-[(4-methoxyphenyl)sulfamoyl]-N-(3-methoxypropyl)benzamide
CID 26593268
3-[(3-acetylphenyl)sulfamoyl]-N-pentylbenzamide
CID 109065428
methyl 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]butanoate
CID 18109757
N-(2-methoxyethyl)-3-(phenylsulfamoyl)benzamide
CID 19257386
methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26583412
3-[(2,6-dimethylphenyl)sulfamoyl]-N-pentylbenzamide
CID 109065412
N-butyl-4-[(4-ethylphenyl)sulfamoyl]benzamide
CID 109058620
N-butyl-3-[(2-chlorophenyl)sulfamoyl]benzamide
CID 18106251
N-butyl-3-[(2,5-dimethylphenyl)sulfamoyl]benzamide
CID 109062590
N-butyl-4-(phenylsulfamoyl)benzamide
CID 18106255
5-[[3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]pentanoic acid
CID 119235246

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate (CID 109062626) is methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate is CCCCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate?
The InChIKey is SLLOHQKOHWPQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-4-12-20-18(22)15-6-5-7-17(13-15)27(24,25)21-16-10-8-14(9-11-16)19(23)26-2/h5-11,13,21H,3-4,12H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate?
methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate has a molecular weight of 390.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 109062626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).