4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid

C17H20N2O5S — CID 99980069

IUPAC4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid
SMILESCOCCCNc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-24-11-5-10-18-15-9-8-13(17(20)21)12-16(15)25(22,23)19-14-6-3-2-4-7-14/h2-4,6-9,12,18-19H,5,10-11H2,1H3,(H,20,21)
InChIKeyWSJUDFKZOLAOKF-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.63
Rot. Bonds9

About 4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid

4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid (PubChem CID 99980069) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid
PubChem CID99980069
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid
SMILESCOCCCNc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-24-11-5-10-18-15-9-8-13(17(20)21)12-16(15)25(22,23)19-14-6-3-2-4-7-14/h2-4,6-9,12,18-19H,5,10-11H2,1H3,(H,20,21)
InChIKeyWSJUDFKZOLAOKF-UHFFFAOYSA-N
XLogP2.63
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid
CID 99978870
3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
CID 99980018
4-(2-methoxyethylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132656810
4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979186
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
4-[[(2S)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980031
4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980027
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid
CID 99980659
4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132662760

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid?
The IUPAC name of 4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid (CID 99980069) is 4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid is COCCCNc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1.
What is the InChIKey of 4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid?
The InChIKey is WSJUDFKZOLAOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-24-11-5-10-18-15-9-8-13(17(20)21)12-16(15)25(22,23)19-14-6-3-2-4-7-14/h2-4,6-9,12,18-19H,5,10-11H2,1H3,(H,20,21).
What are the key properties of 4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid?
4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid has a molecular weight of 364.42 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid is sourced from PubChem (CID 99980069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).