4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid

C18H22N2O5S — CID 99979182

IUPAC4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
SMILESC[C@H](NS(=O)(=O)c1cc(C(=O)O)ccc1NCCCO)c1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-13(14-6-3-2-4-7-14)20-26(24,25)17-12-15(18(22)23)8-9-16(17)19-10-5-11-21/h2-4,6-9,12-13,19-21H,5,10-11H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyPBMORFFQZHACPF-ZDUSSCGKSA-N
MW378.45 g/mol
LogP2.22
Rot. Bonds9

About 4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid

4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid (PubChem CID 99979182) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
PubChem CID99979182
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
SMILESC[C@H](NS(=O)(=O)c1cc(C(=O)O)ccc1NCCCO)c1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-13(14-6-3-2-4-7-14)20-26(24,25)17-12-15(18(22)23)8-9-16(17)19-10-5-11-21/h2-4,6-9,12-13,19-21H,5,10-11H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyPBMORFFQZHACPF-ZDUSSCGKSA-N
XLogP2.22
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-hydroxypropylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979178
4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132662760
4-(2-methoxyethylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132656810
4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979186
3-(3-hydroxypropylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978739
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283
3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978634
3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid
CID 99977847
3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99977879
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99977870
4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977513
4-(2-hydroxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651462

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid (CID 99979182) is 4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid is C[C@H](NS(=O)(=O)c1cc(C(=O)O)ccc1NCCCO)c1ccccc1.
What is the InChIKey of 4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid?
The InChIKey is PBMORFFQZHACPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-13(14-6-3-2-4-7-14)20-26(24,25)17-12-15(18(22)23)8-9-16(17)19-10-5-11-21/h2-4,6-9,12-13,19-21H,5,10-11H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of 4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid?
4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid has a molecular weight of 378.45 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 99979182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).