3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid

C17H20N2O5S — CID 99978634

IUPAC3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCO)c1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-12(13-5-3-2-4-6-13)19-15-8-7-14(17(21)22)11-16(15)25(23,24)18-9-10-20/h2-8,11-12,18-20H,9-10H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyFXIQASVKXXJSSF-GFCCVEGCSA-N
MW364.42 g/mol
LogP1.83
Rot. Bonds8

About 3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid

3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid (PubChem CID 99978634) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
PubChem CID99978634
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCO)c1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-12(13-5-3-2-4-6-13)19-15-8-7-14(17(21)22)11-16(15)25(23,24)18-9-10-20/h2-8,11-12,18-20H,9-10H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyFXIQASVKXXJSSF-GFCCVEGCSA-N
XLogP1.83
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-hydroxypropylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978739
3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978841
3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99980524
3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99979027
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 132650655
4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132654268
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99977870
3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99977879
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978536
4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid
CID 99977103

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
The IUPAC name of 3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid (CID 99978634) is 3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid.
What is the SMILES notation for 3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
The canonical SMILES for 3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid is C[C@@H](Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCO)c1ccccc1.
What is the InChIKey of 3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
The InChIKey is FXIQASVKXXJSSF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-12(13-5-3-2-4-6-13)19-15-8-7-14(17(21)22)11-16(15)25(23,24)18-9-10-20/h2-8,11-12,18-20H,9-10H2,1H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid has a molecular weight of 364.42 g/mol, XLogP of 1.83, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid is sourced from PubChem (CID 99978634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).