4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid

C21H28N2O5S — CID 99980531

IUPAC4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid
SMILESCCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)cc1
InChIInChI=1S/C21H28N2O5S/c1-3-4-5-13-23-29(26,27)20-15-17(21(24)25)8-11-19(20)22-14-12-16-6-9-18(28-2)10-7-16/h6-11,15,22-23H,3-5,12-14H2,1-2H3,(H,24,25)
InChIKeyUIPABCBCVOEXJF-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.52
Rot. Bonds12

About 4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid

4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid (PubChem CID 99980531) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid
PubChem CID99980531
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid
SMILESCCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)cc1
InChIInChI=1S/C21H28N2O5S/c1-3-4-5-13-23-29(26,27)20-15-17(21(24)25)8-11-19(20)22-14-12-16-6-9-18(28-2)10-7-16/h6-11,15,22-23H,3-5,12-14H2,1-2H3,(H,24,25)
InChIKeyUIPABCBCVOEXJF-UHFFFAOYSA-N
XLogP3.52
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.52
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

3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99979035
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid
CID 99988535
3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99978018
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid
CID 99979401
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99979486
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
4-(2-phenylethylamino)-3-(2-phenylethylsulfamoyl)benzoic acid
CID 99979352
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979468
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977684
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid?
The IUPAC name of 4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid (CID 99980531) is 4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid?
The canonical SMILES for 4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid is CCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid?
The InChIKey is UIPABCBCVOEXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-3-4-5-13-23-29(26,27)20-15-17(21(24)25)8-11-19(20)22-14-12-16-6-9-18(28-2)10-7-16/h6-11,15,22-23H,3-5,12-14H2,1-2H3,(H,24,25).
What are the key properties of 4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid?
4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid has a molecular weight of 420.53 g/mol, XLogP of 3.52, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid is sourced from PubChem (CID 99980531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).