4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid

C18H22N2O4S — CID 99977513

IUPAC4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccccc1
InChIInChI=1S/C18H22N2O4S/c1-13(2)20-25(23,24)17-12-15(18(21)22)8-9-16(17)19-11-10-14-6-4-3-5-7-14/h3-9,12-13,19-20H,10-11H2,1-2H3,(H,21,22)
InChIKeyRKBOAMRTXULEIU-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.73
Rot. Bonds8

About 4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid

4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 99977513) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID99977513
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccccc1
InChIInChI=1S/C18H22N2O4S/c1-13(2)20-25(23,24)17-12-15(18(21)22)8-9-16(17)19-11-10-14-6-4-3-5-7-14/h3-9,12-13,19-20H,10-11H2,1-2H3,(H,21,22)
InChIKeyRKBOAMRTXULEIU-UHFFFAOYSA-N
XLogP2.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-phenylethylamino)-3-(2-phenylethylsulfamoyl)benzoic acid
CID 99979352
3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid
CID 99978450
3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99979035
4-(3-hydroxypropylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979178
4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979182
3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid
CID 99977847
4-(2-methoxyethylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132656810
4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979186
3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid
CID 99980772
3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99978018
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
4-(2-hydroxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651462

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid (CID 99977513) is 4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid is CC(C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccccc1.
What is the InChIKey of 4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is RKBOAMRTXULEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-13(2)20-25(23,24)17-12-15(18(21)22)8-9-16(17)19-11-10-14-6-4-3-5-7-14/h3-9,12-13,19-20H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid?
4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid has a molecular weight of 362.45 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 99977513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).