methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate

C14H21NO7S — CID 168593933

IUPACmethyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate
SMILESCCS(=O)(=O)c1cc(C(=O)OC)c(OC)cc1NCC(O)CO
InChIInChI=1S/C14H21NO7S/c1-4-23(19,20)13-5-10(14(18)22-3)12(21-2)6-11(13)15-7-9(17)8-16/h5-6,9,15-17H,4,7-8H2,1-3H3
InChIKeyAKFSRNHEYPNAHD-UHFFFAOYSA-N
MW347.39 g/mol
LogP0.04
Rot. Bonds8

About methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate

methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate (PubChem CID 168593933) has the molecular formula C14H21NO7S and a molecular weight of 347.39 g/mol. Its IUPAC name is methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate
PubChem CID168593933
Molecular FormulaC14H21NO7S
Molecular Weight347.39 g/mol
Exact Mass347.10
IUPAC Namemethyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate
SMILESCCS(=O)(=O)c1cc(C(=O)OC)c(OC)cc1NCC(O)CO
InChIInChI=1S/C14H21NO7S/c1-4-23(19,20)13-5-10(14(18)22-3)12(21-2)6-11(13)15-7-9(17)8-16/h5-6,9,15-17H,4,7-8H2,1-3H3
InChIKeyAKFSRNHEYPNAHD-UHFFFAOYSA-N
XLogP0.04
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
CID 168637723
2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide
CID 168595303
1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
CID 168597111
methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
CID 168597109
N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide
CID 147174750
3-(2,3-difluoro-5-methoxy-4-methylanilino)propane-1,2-diol
CID 168593831
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate
CID 168640097
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate
CID 168594828
methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
CID 168597515
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate?
The IUPAC name of methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate (CID 168593933) is methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate.
What is the SMILES notation for methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate?
The canonical SMILES for methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate is CCS(=O)(=O)c1cc(C(=O)OC)c(OC)cc1NCC(O)CO.
What is the InChIKey of methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate?
The InChIKey is AKFSRNHEYPNAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO7S/c1-4-23(19,20)13-5-10(14(18)22-3)12(21-2)6-11(13)15-7-9(17)8-16/h5-6,9,15-17H,4,7-8H2,1-3H3.
What are the key properties of methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate?
methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate has a molecular weight of 347.39 g/mol, XLogP of 0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate is sourced from PubChem (CID 168593933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).