2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid

C19H22N2O5S — CID 113083432

IUPAC2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCNS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C19H22N2O5S/c22-18(16-10-4-5-11-17(16)19(23)24)20-12-13-21-27(25,26)14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,21H,6,9,12-14H2,(H,20,22)(H,23,24)
InChIKeyGZIIWHPQLXSQPD-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.67
Rot. Bonds10

About 2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid

2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid (PubChem CID 113083432) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid
PubChem CID113083432
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCNS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C19H22N2O5S/c22-18(16-10-4-5-11-17(16)19(23)24)20-12-13-21-27(25,26)14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,21H,6,9,12-14H2,(H,20,22)(H,23,24)
InChIKeyGZIIWHPQLXSQPD-UHFFFAOYSA-N
XLogP1.67
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(benzenesulfonamido)ethylcarbamoyl]benzoic acid
CID 113083408
N-[2-(butylsulfonylamino)ethyl]-2-hydroxybenzamide
CID 108571675
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
N-[2-(2-phenylethylsulfamoyl)ethyl]benzamide
CID 7423263
N-benzyl-N-[2-(3-phenylpropylsulfonylamino)ethyl]acetamide
CID 113054093
3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide
CID 43654108
2-fluoro-N-(4-phenylbutyl)benzamide
CID 2057513
N-[3-(2-phenylethylsulfonylamino)propyl]acetamide
CID 110292134
N-[2-(benzylsulfamoyl)ethyl]-2-iodobenzamide
CID 55795602
2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid
CID 60933200
3-[2-(methanesulfonamido)ethylcarbamoyl]naphthalene-2-carboxylic acid
CID 113083556
N-[(1-acetylpiperidin-4-yl)methyl]-3-phenylpropane-1-sulfonamide
CID 110736247

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid (CID 113083432) is 2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NCCNS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of 2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid?
The InChIKey is GZIIWHPQLXSQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c22-18(16-10-4-5-11-17(16)19(23)24)20-12-13-21-27(25,26)14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,21H,6,9,12-14H2,(H,20,22)(H,23,24).
What are the key properties of 2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid?
2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid has a molecular weight of 390.46 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-phenylpropylsulfonylamino)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 113083432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).