3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid

C16H17NO5S — CID 18948300

IUPAC3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid
SMILESO=C(NCCCS(=O)(=O)O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H17NO5S/c18-16(17-10-5-11-23(19,20)21)13-6-4-9-15(12-13)22-14-7-2-1-3-8-14/h1-4,6-9,12H,5,10-11H2,(H,17,18)(H,19,20,21)
InChIKeyKODVIRCVTDGQHP-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.49
Rot. Bonds7

About 3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid

3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid (PubChem CID 18948300) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid
PubChem CID18948300
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid
SMILESO=C(NCCCS(=O)(=O)O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H17NO5S/c18-16(17-10-5-11-23(19,20)21)13-6-4-9-15(12-13)22-14-7-2-1-3-8-14/h1-4,6-9,12H,5,10-11H2,(H,17,18)(H,19,20,21)
InChIKeyKODVIRCVTDGQHP-UHFFFAOYSA-N
XLogP2.49
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid
CID 59745137
methyl 7-[(3-phenoxybenzoyl)amino]heptanoate
CID 36622065
methyl 6-[(3-phenoxybenzoyl)amino]hexanoate
CID 31839416
N-(3-benzylsulfonylpropyl)-3-methoxybenzamide
CID 86982137
N-[2-(diethylamino)ethyl]-3-phenoxybenzamide
CID 12941795
N-(2-oxoethyl)-3-phenoxybenzamide
CID 100943832
2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid
CID 155758744
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
N-(2-benzamidoethyl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 38231454
3-(2-phenylethoxy)-N-[8-[[3-(2-phenylethoxy)benzoyl]amino]octyl]benzamide
CID 17233441
3-methoxy-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175212
N-[3-(methylamino)propyl]-3-pyridin-4-yloxybenzamide;dihydrochloride
CID 119429876

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid (CID 18948300) is 3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid is O=C(NCCCS(=O)(=O)O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid?
The InChIKey is KODVIRCVTDGQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c18-16(17-10-5-11-23(19,20)21)13-6-4-9-15(12-13)22-14-7-2-1-3-8-14/h1-4,6-9,12H,5,10-11H2,(H,17,18)(H,19,20,21).
What are the key properties of 3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid?
3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid has a molecular weight of 335.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 18948300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).