3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid

C19H24N2O5S — CID 99979401

IUPAC3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NC(C)C)cc1
InChIInChI=1S/C19H24N2O5S/c1-13(2)21-17-9-6-15(19(22)23)12-18(17)27(24,25)20-11-10-14-4-7-16(26-3)8-5-14/h4-9,12-13,20-21H,10-11H2,1-3H3,(H,22,23)
InChIKeyYBJOVHKMTJGXFI-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.73
Rot. Bonds9

About 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid

3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid (PubChem CID 99979401) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid
PubChem CID99979401
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NC(C)C)cc1
InChIInChI=1S/C19H24N2O5S/c1-13(2)21-17-9-6-15(19(22)23)12-18(17)27(24,25)20-11-10-14-4-7-16(26-3)8-5-14/h4-9,12-13,20-21H,10-11H2,1-3H3,(H,22,23)
InChIKeyYBJOVHKMTJGXFI-UHFFFAOYSA-N
XLogP2.73
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99979486
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid
CID 99988535
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid
CID 99980531
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979468
3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99979035
3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99978018
4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid
CID 99979525
4-(2-phenylethylamino)-3-(2-phenylethylsulfamoyl)benzoic acid
CID 99979352
3-[2-(4-fluorophenyl)ethylsulfamoyl]-4-methoxybenzoic acid
CID 1242504
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid (CID 99979401) is 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid is COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NC(C)C)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid?
The InChIKey is YBJOVHKMTJGXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-13(2)21-17-9-6-15(19(22)23)12-18(17)27(24,25)20-11-10-14-4-7-16(26-3)8-5-14/h4-9,12-13,20-21H,10-11H2,1-3H3,(H,22,23).
What are the key properties of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid?
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid has a molecular weight of 392.48 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid is sourced from PubChem (CID 99979401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).