3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid

C21H28N2O5S — CID 99979486

IUPAC3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid
SMILESCCC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C21H28N2O5S/c1-4-5-15(2)23-19-11-8-17(21(24)25)14-20(19)29(26,27)22-13-12-16-6-9-18(28-3)10-7-16/h6-11,14-15,22-23H,4-5,12-13H2,1-3H3,(H,24,25)/t15-/m1/s1
InChIKeyGKSVLSDRTIHXGB-OAHLLOKOSA-N
MW420.53 g/mol
LogP3.51
Rot. Bonds11

About 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid

3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid (PubChem CID 99979486) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid
PubChem CID99979486
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid
SMILESCCC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C21H28N2O5S/c1-4-5-15(2)23-19-11-8-17(21(24)25)14-20(19)29(26,27)22-13-12-16-6-9-18(28-3)10-7-16/h6-11,14-15,22-23H,4-5,12-13H2,1-3H3,(H,24,25)/t15-/m1/s1
InChIKeyGKSVLSDRTIHXGB-OAHLLOKOSA-N
XLogP3.51
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid with MolForge

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Related Compounds

3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid
CID 99979401
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid
CID 99988535
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid
CID 99980531
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99978018
3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99979035

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid (CID 99979486) is 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid is CCC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid?
The InChIKey is GKSVLSDRTIHXGB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-4-5-15(2)23-19-11-8-17(21(24)25)14-20(19)29(26,27)22-13-12-16-6-9-18(28-3)10-7-16/h6-11,14-15,22-23H,4-5,12-13H2,1-3H3,(H,24,25)/t15-/m1/s1.
What are the key properties of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid?
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid has a molecular weight of 420.53 g/mol, XLogP of 3.51, 11 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-[[(2R)-pentan-2-yl]amino]benzoic acid is sourced from PubChem (CID 99979486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).