4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid

C16H18N2O5S — CID 71315599

IUPAC4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid
SMILES[2H]c1c([2H])c([2H])c(Oc2c(NCCC)cc(C(=O)O)cc2S(N)(=O)=O)c([2H])c1[2H]
InChIInChI=1S/C16H18N2O5S/c1-2-8-18-13-9-11(16(19)20)10-14(24(17,21)22)15(13)23-12-6-4-3-5-7-12/h3-7,9-10,18H,2,8H2,1H3,(H,19,20)(H2,17,21,22)/i3D,4D,5D,6D,7D
InChIKeyYZACFNSGLDGBNP-DKFMXDSJSA-N
MW355.43 g/mol
LogP2.65
Rot. Bonds7

About 4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid

4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid (PubChem CID 71315599) has the molecular formula C16H18N2O5S and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid
PubChem CID71315599
Molecular FormulaC16H18N2O5S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Name4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid
SMILES[2H]c1c([2H])c([2H])c(Oc2c(NCCC)cc(C(=O)O)cc2S(N)(=O)=O)c([2H])c1[2H]
InChIInChI=1S/C16H18N2O5S/c1-2-8-18-13-9-11(16(19)20)10-14(24(17,21)22)15(13)23-12-6-4-3-5-7-12/h3-7,9-10,18H,2,8H2,1H3,(H,19,20)(H2,17,21,22)/i3D,4D,5D,6D,7D
InChIKeyYZACFNSGLDGBNP-DKFMXDSJSA-N
XLogP2.65
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid with MolForge

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Related Compounds

CID 131864336
CID 131864336
3-(2-methoxyethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21499028
3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21498990
4-phenoxy-3-sulfamoyl-5-(1,3,3-trideuteriobutylamino)benzoic acid
CID 59827073
3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid
CID 46782493
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
3-(1,1,4,4,4-pentadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 59827090
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid
CID 154374670
3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 15052108

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid (CID 71315599) is 4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid is [2H]c1c([2H])c([2H])c(Oc2c(NCCC)cc(C(=O)O)cc2S(N)(=O)=O)c([2H])c1[2H].
What is the InChIKey of 4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid?
The InChIKey is YZACFNSGLDGBNP-DKFMXDSJSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-2-8-18-13-9-11(16(19)20)10-14(24(17,21)22)15(13)23-12-6-4-3-5-7-12/h3-7,9-10,18H,2,8H2,1H3,(H,19,20)(H2,17,21,22)/i3D,4D,5D,6D,7D.
What are the key properties of 4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid?
4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid has a molecular weight of 355.43 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 71315599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).