3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid

C18H22N2O5S — CID 99978841

IUPAC3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
SMILESCOCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)c1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-13(14-6-4-3-5-7-14)20-16-9-8-15(18(21)22)12-17(16)26(23,24)19-10-11-25-2/h3-9,12-13,19-20H,10-11H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyHSBCTNVSWALCII-ZDUSSCGKSA-N
MW378.45 g/mol
LogP2.48
Rot. Bonds9

About 3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid

3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid (PubChem CID 99978841) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
PubChem CID99978841
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
SMILESCOCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)c1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-13(14-6-4-3-5-7-14)20-16-9-8-15(18(21)22)12-17(16)26(23,24)19-10-11-25-2/h3-9,12-13,19-20H,10-11H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyHSBCTNVSWALCII-ZDUSSCGKSA-N
XLogP2.48
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978634
3-(3-hydroxypropylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978739
3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99980524
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
4-(2-methoxyethylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132656810
4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979186
3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99979027
4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132654268
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-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid?
The IUPAC name of 3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid (CID 99978841) is 3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid.
What is the SMILES notation for 3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid?
The canonical SMILES for 3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid is COCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)c1ccccc1.
What is the InChIKey of 3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid?
The InChIKey is HSBCTNVSWALCII-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-13(14-6-4-3-5-7-14)20-16-9-8-15(18(21)22)12-17(16)26(23,24)19-10-11-25-2/h3-9,12-13,19-20H,10-11H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid?
3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid has a molecular weight of 378.45 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid is sourced from PubChem (CID 99978841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).