5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid

C17H17NO7S — CID 19106230

IUPAC5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid
SMILESCC(NC(=O)CS(=O)(=O)c1ccccc1)Oc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H17NO7S/c1-11(25-12-7-8-15(19)14(9-12)17(21)22)18-16(20)10-26(23,24)13-5-3-2-4-6-13/h2-9,11,19H,10H2,1H3,(H,18,20)(H,21,22)
InChIKeyMHLGHGNYQHIRFT-UHFFFAOYSA-N
MW379.39 g/mol
LogP1.41
Rot. Bonds7

About 5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid

5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid (PubChem CID 19106230) has the molecular formula C17H17NO7S and a molecular weight of 379.39 g/mol. Its IUPAC name is 5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid
PubChem CID19106230
Molecular FormulaC17H17NO7S
Molecular Weight379.39 g/mol
Exact Mass379.07
IUPAC Name5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid
SMILESCC(NC(=O)CS(=O)(=O)c1ccccc1)Oc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H17NO7S/c1-11(25-12-7-8-15(19)14(9-12)17(21)22)18-16(20)10-26(23,24)13-5-3-2-4-6-13/h2-9,11,19H,10H2,1H3,(H,18,20)(H,21,22)
InChIKeyMHLGHGNYQHIRFT-UHFFFAOYSA-N
XLogP1.41
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[2-(benzenesulfonyl)ethoxy]-2-hydroxybenzoic acid
CID 19106295
5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid
CID 67790087
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592
2-(benzenesulfonyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide
CID 112795627
5-[2-(4-fluorophenyl)sulfonylethoxy]-2-hydroxybenzoic acid
CID 54007123
2-hydroxy-5-[2-(3-hydroxyphenyl)sulfonylethoxy]benzoic acid
CID 54486276
2-(benzenesulfonyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 3543556
2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
CID 57033435
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 24703260
N-hydroxy-2-(4-phenoxyphenyl)sulfonylacetamide
CID 11616500
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
CID 19105941

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid?
The IUPAC name of 5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid (CID 19106230) is 5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid is CC(NC(=O)CS(=O)(=O)c1ccccc1)Oc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid?
The InChIKey is MHLGHGNYQHIRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7S/c1-11(25-12-7-8-15(19)14(9-12)17(21)22)18-16(20)10-26(23,24)13-5-3-2-4-6-13/h2-9,11,19H,10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid?
5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid has a molecular weight of 379.39 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 19106230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).