2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid

C12H16N2O6S — CID 82913282

IUPAC2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid
SMILESCCNC(=O)CCOc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-2-14-11(15)5-6-20-10-4-3-8(21(13,18)19)7-9(10)12(16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)(H2,13,18,19)
InChIKeyLRUVFKPRZIVXLR-UHFFFAOYSA-N
MW316.34 g/mol
LogP-0.06
Rot. Bonds7

About 2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid

2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid (PubChem CID 82913282) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid
PubChem CID82913282
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid
SMILESCCNC(=O)CCOc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-2-14-11(15)5-6-20-10-4-3-8(21(13,18)19)7-9(10)12(16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)(H2,13,18,19)
InChIKeyLRUVFKPRZIVXLR-UHFFFAOYSA-N
XLogP-0.06
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62326683
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid
CID 43342335
2-but-3-enoxy-5-sulfamoylbenzoic acid
CID 43322681
2-pent-4-enoxy-5-sulfamoylbenzoic acid
CID 79114371
3-(2-amino-4-bromophenoxy)-N-ethylpropanamide
CID 65430157
3-(2,6-difluoro-4-sulfamoylphenoxy)-N-ethylpropanamide
CID 82919006
N-ethyl-2-methoxy-5-sulfamoylbenzamide
CID 6473438
2-(3-amino-2-methyl-3-oxopropoxy)-5-sulfamoylbenzoic acid
CID 82921997
2-(2-chloro-4-sulfamoylphenoxy)-N-ethylacetamide
CID 82921286
3-(2-bromo-4-sulfamoylphenoxy)propanoic acid
CID 43164341
3-(2-carbamothioylphenoxy)-N-ethylpropanamide
CID 62324611

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid (CID 82913282) is 2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid is CCNC(=O)CCOc1ccc(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid?
The InChIKey is LRUVFKPRZIVXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-2-14-11(15)5-6-20-10-4-3-8(21(13,18)19)7-9(10)12(16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)(H2,13,18,19).
What are the key properties of 2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid?
2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid has a molecular weight of 316.34 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 82913282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).