2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid

C18H19NO8S — CID 40591803

IUPAC2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid
SMILESCOC(=O)c1ccc(OC[C@@H](O)CNS(=O)(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H19NO8S/c1-26-18(23)12-6-8-14(9-7-12)27-11-13(20)10-19-28(24,25)16-5-3-2-4-15(16)17(21)22/h2-9,13,19-20H,10-11H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyARFMWQHXIYOTED-ZDUSSCGKSA-N
MW409.42 g/mol
LogP0.89
Rot. Bonds9

About 2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid

2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid (PubChem CID 40591803) has the molecular formula C18H19NO8S and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid
PubChem CID40591803
Molecular FormulaC18H19NO8S
Molecular Weight409.42 g/mol
Exact Mass409.08
IUPAC Name2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid
SMILESCOC(=O)c1ccc(OC[C@@H](O)CNS(=O)(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H19NO8S/c1-26-18(23)12-6-8-14(9-7-12)27-11-13(20)10-19-28(24,25)16-5-3-2-4-15(16)17(21)22/h2-9,13,19-20H,10-11H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyARFMWQHXIYOTED-ZDUSSCGKSA-N
XLogP0.89
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]benzenesulfonamide
CID 6930429
2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]carbamoyl]benzoic acid
CID 2812098
2-(ethylsulfamoyl)benzoic acid
CID 18725198
methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate
CID 103836933
dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium
CID 7459889
methyl 2-(2-ethylbutylsulfamoyl)benzoate
CID 115753533
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
N-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-2-(piperidine-1-carbonyl)benzenesulfonamide
CID 661480
4-chloro-N-(2-hydroxy-3-phenoxypropyl)benzenesulfonamide
CID 166232814
N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiophene-2-sulfonamide
CID 6930511
2,5-dichloro-N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiophene-3-sulfonamide
CID 6975848

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid (CID 40591803) is 2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid is COC(=O)c1ccc(OC[C@@H](O)CNS(=O)(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid?
The InChIKey is ARFMWQHXIYOTED-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO8S/c1-26-18(23)12-6-8-14(9-7-12)27-11-13(20)10-19-28(24,25)16-5-3-2-4-15(16)17(21)22/h2-9,13,19-20H,10-11H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid?
2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid has a molecular weight of 409.42 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 40591803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).