4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid

C9H11ClN2O4S — CID 66729272

IUPAC4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid
SMILESCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C9H11ClN2O4S/c1-2-12-6-3-5(9(13)14)4-7(8(6)10)17(11,15)16/h3-4,12H,2H2,1H3,(H,13,14)(H2,11,15,16)
InChIKeyMYANMRVMAYONHI-UHFFFAOYSA-N
MW278.72 g/mol
LogP1.12
Rot. Bonds4

About 4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid

4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid (PubChem CID 66729272) has the molecular formula C9H11ClN2O4S and a molecular weight of 278.72 g/mol. Its IUPAC name is 4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid
PubChem CID66729272
Molecular FormulaC9H11ClN2O4S
Molecular Weight278.72 g/mol
Exact Mass278.01
IUPAC Name4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid
SMILESCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C9H11ClN2O4S/c1-2-12-6-3-5(9(13)14)4-7(8(6)10)17(11,15)16/h3-4,12H,2H2,1H3,(H,13,14)(H2,11,15,16)
InChIKeyMYANMRVMAYONHI-UHFFFAOYSA-N
XLogP1.12
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid
CID 90873558
3,4-dichloro-N-(2,2-dimethylbutyl)-5-sulfamoylbenzamide
CID 103465720
4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid
CID 54413007
3-[(2-aminoacetyl)-(carboxymethyl)amino]-4-chloro-5-sulfamoylbenzoic acid;hydrobromide
CID 70453156
4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid
CID 174775873
4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
CID 21312127
4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid
CID 71315599
CID 131864336
CID 131864336
3-butoxy-4-methyl-5-sulfamoylbenzoic acid
CID 119091613
3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
CID 66226465
butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224
3,4-dichloro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 65374285

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid (CID 66729272) is 4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid is CCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Cl.
What is the InChIKey of 4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid?
The InChIKey is MYANMRVMAYONHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4S/c1-2-12-6-3-5(9(13)14)4-7(8(6)10)17(11,15)16/h3-4,12H,2H2,1H3,(H,13,14)(H2,11,15,16).
What are the key properties of 4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid?
4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid has a molecular weight of 278.72 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 66729272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).