4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid

C18H22N2O5S — CID 99979186

IUPAC4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
SMILESCOCCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-13(14-6-4-3-5-7-14)20-26(23,24)17-12-15(18(21)22)8-9-16(17)19-10-11-25-2/h3-9,12-13,19-20H,10-11H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyFLXUKQCZFHDIQV-CYBMUJFWSA-N
MW378.45 g/mol
LogP2.48
Rot. Bonds9

About 4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid

4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid (PubChem CID 99979186) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
PubChem CID99979186
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
SMILESCOCCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-13(14-6-4-3-5-7-14)20-26(23,24)17-12-15(18(21)22)8-9-16(17)19-10-11-25-2/h3-9,12-13,19-20H,10-11H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyFLXUKQCZFHDIQV-CYBMUJFWSA-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

4-(2-methoxyethylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132656810
4-(3-hydroxypropylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979178
4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979182
4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132662760
3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978841
4-(2-methoxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652558
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid
CID 99980659
3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(3-methylbutylamino)benzoic acid
CID 99981288
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283
4-(2-hydroxyethylamino)-3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99981147
3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99977879

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid (CID 99979186) is 4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid is COCCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid?
The InChIKey is FLXUKQCZFHDIQV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-13(14-6-4-3-5-7-14)20-26(23,24)17-12-15(18(21)22)8-9-16(17)19-10-11-25-2/h3-9,12-13,19-20H,10-11H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of 4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid?
4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]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 4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 99979186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).