3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid

C17H20N2O5S — CID 59827087

IUPAC3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
SMILES[2H]C([2H])(CC([2H])([2H])C([2H])([2H])[2H])Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)/i1D3,2D2,9D2
InChIKeyMAEIEVLCKWDQJH-TXFBWYMTSA-N
MW371.47 g/mol
LogP3.04
Rot. Bonds9

About 3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid

3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid (PubChem CID 59827087) has the molecular formula C17H20N2O5S and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
PubChem CID59827087
Molecular FormulaC17H20N2O5S
Molecular Weight371.47 g/mol
Exact Mass371.15
IUPAC Name3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
SMILES[2H]C([2H])(CC([2H])([2H])C([2H])([2H])[2H])Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)/i1D3,2D2,9D2
InChIKeyMAEIEVLCKWDQJH-TXFBWYMTSA-N
XLogP3.04
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1,4,4,4-pentadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 59827090
4-phenoxy-3-sulfamoyl-5-(1,3,3-trideuteriobutylamino)benzoic acid
CID 59827073
CID 131864336
CID 131864336
3-(2-methoxyethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21499028
3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21498990
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-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 15052108
3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 71618345
4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid
CID 154374670
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
The IUPAC name of 3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid (CID 59827087) is 3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid is [2H]C([2H])(CC([2H])([2H])C([2H])([2H])[2H])Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
The InChIKey is MAEIEVLCKWDQJH-TXFBWYMTSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)/i1D3,2D2,9D2.
What are the key properties of 3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid has a molecular weight of 371.47 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid is sourced from PubChem (CID 59827087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).