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

C20H26N2O5S — CID 99978018

IUPAC3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C20H26N2O5S/c1-20(2,3)22-28(25,26)18-13-15(19(23)24)7-10-17(18)21-12-11-14-5-8-16(27-4)9-6-14/h5-10,13,21-22H,11-12H2,1-4H3,(H,23,24)
InChIKeyXBWLVULPSWETIC-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.12
Rot. Bonds8

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

3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid (PubChem CID 99978018) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
PubChem CID99978018
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C20H26N2O5S/c1-20(2,3)22-28(25,26)18-13-15(19(23)24)7-10-17(18)21-12-11-14-5-8-16(27-4)9-6-14/h5-10,13,21-22H,11-12H2,1-4H3,(H,23,24)
InChIKeyXBWLVULPSWETIC-UHFFFAOYSA-N
XLogP3.12
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99979035
4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid
CID 99980531
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid
CID 99988535
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
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
4-(2-phenylethylamino)-3-(2-phenylethylsulfamoyl)benzoic acid
CID 99979352
4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977513
4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 62231026
3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid
CID 99977977
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979468

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid?
The IUPAC name of 3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid (CID 99978018) is 3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid?
The canonical SMILES for 3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid is COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of 3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid?
The InChIKey is XBWLVULPSWETIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-20(2,3)22-28(25,26)18-13-15(19(23)24)7-10-17(18)21-12-11-14-5-8-16(27-4)9-6-14/h5-10,13,21-22H,11-12H2,1-4H3,(H,23,24).
What are the key properties of 3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid?
3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid has a molecular weight of 406.50 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 99978018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).