5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid

C18H22N2O5S — CID 99983704

IUPAC5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCO)ccc1NCCc1ccccc1
InChIInChI=1S/C18H22N2O5S/c21-12-4-10-20-26(24,25)15-7-8-17(16(13-15)18(22)23)19-11-9-14-5-2-1-3-6-14/h1-3,5-8,13,19-21H,4,9-12H2,(H,22,23)
InChIKeyMXNGLRFVHAOJDG-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.70
Rot. Bonds10

About 5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid

5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid (PubChem CID 99983704) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid.

Molecular Properties

Compound Name5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
PubChem CID99983704
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCO)ccc1NCCc1ccccc1
InChIInChI=1S/C18H22N2O5S/c21-12-4-10-20-26(24,25)15-7-8-17(16(13-15)18(22)23)19-11-9-14-5-2-1-3-6-14/h1-3,5-8,13,19-21H,4,9-12H2,(H,22,23)
InChIKeyMXNGLRFVHAOJDG-UHFFFAOYSA-N
XLogP1.70
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.70
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

2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
CID 99988211
5-(3-hydroxypropylsulfamoyl)-2-(pentylamino)benzoic acid
CID 99983760
2-(benzylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983555
2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
CID 99983659
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid
CID 99983404
5-(benzylsulfamoyl)-2-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99984297
2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983490
5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
CID 99983262
2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986088
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-[[(2R)-oxolan-2-yl]methylamino]-5-(2-phenylethylsulfamoyl)benzoic acid
CID 99984746
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid?
The IUPAC name of 5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid (CID 99983704) is 5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid.
What is the SMILES notation for 5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid?
The canonical SMILES for 5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid is O=C(O)c1cc(S(=O)(=O)NCCCO)ccc1NCCc1ccccc1.
What is the InChIKey of 5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid?
The InChIKey is MXNGLRFVHAOJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c21-12-4-10-20-26(24,25)15-7-8-17(16(13-15)18(22)23)19-11-9-14-5-2-1-3-6-14/h1-3,5-8,13,19-21H,4,9-12H2,(H,22,23).
What are the key properties of 5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid?
5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid has a molecular weight of 378.45 g/mol, XLogP of 1.70, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid is sourced from PubChem (CID 99983704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).