4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid

C15H24N2O6S — CID 99978870

IUPAC4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid
SMILESCCOCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCOC
InChIInChI=1S/C15H24N2O6S/c1-3-23-9-4-7-16-13-6-5-12(15(18)19)11-14(13)24(20,21)17-8-10-22-2/h5-6,11,16-17H,3-4,7-10H2,1-2H3,(H,18,19)
InChIKeyAHRWANBKWDNLCQ-UHFFFAOYSA-N
MW360.43 g/mol
LogP1.15
Rot. Bonds12

About 4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid

4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid (PubChem CID 99978870) has the molecular formula C15H24N2O6S and a molecular weight of 360.43 g/mol. Its IUPAC name is 4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid
PubChem CID99978870
Molecular FormulaC15H24N2O6S
Molecular Weight360.43 g/mol
Exact Mass360.14
IUPAC Name4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid
SMILESCCOCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCOC
InChIInChI=1S/C15H24N2O6S/c1-3-23-9-4-7-16-13-6-5-12(15(18)19)11-14(13)24(20,21)17-8-10-22-2/h5-6,11,16-17H,3-4,7-10H2,1-2H3,(H,18,19)
InChIKeyAHRWANBKWDNLCQ-UHFFFAOYSA-N
XLogP1.15
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid
CID 99978240
4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid
CID 99980659
4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132662760
4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid
CID 99980069
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978841
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979861
4-(2-methoxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652558
3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid
CID 99979694

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid?
The IUPAC name of 4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid (CID 99978870) is 4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid is CCOCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCOC.
What is the InChIKey of 4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid?
The InChIKey is AHRWANBKWDNLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O6S/c1-3-23-9-4-7-16-13-6-5-12(15(18)19)11-14(13)24(20,21)17-8-10-22-2/h5-6,11,16-17H,3-4,7-10H2,1-2H3,(H,18,19).
What are the key properties of 4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid?
4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid has a molecular weight of 360.43 g/mol, XLogP of 1.15, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid is sourced from PubChem (CID 99978870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).