4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid

C21H19ClN2O5S — CID 154374670

IUPAC4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(NCCc2ccccc2)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O5S/c22-16-6-8-17(9-7-16)29-20-18(24-11-10-14-4-2-1-3-5-14)12-15(21(25)26)13-19(20)30(23,27)28/h1-9,12-13,24H,10-11H2,(H,25,26)(H2,23,27,28)
InChIKeyALJCKWWVDBTCGK-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.13
Rot. Bonds8

About 4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid

4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid (PubChem CID 154374670) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid
PubChem CID154374670
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(NCCc2ccccc2)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O5S/c22-16-6-8-17(9-7-16)29-20-18(24-11-10-14-4-2-1-3-5-14)12-15(21(25)26)13-19(20)30(23,27)28/h1-9,12-13,24H,10-11H2,(H,25,26)(H2,23,27,28)
InChIKeyALJCKWWVDBTCGK-UHFFFAOYSA-N
XLogP4.13
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 15052108
3-(2-methoxyethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21499028
CID 131864336
CID 131864336
3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21498990
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
4-phenoxy-3-sulfamoyl-5-(1,3,3-trideuteriobutylamino)benzoic acid
CID 59827073
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
3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 59827087
3-(1,1,4,4,4-pentadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 59827090
4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid
CID 71315599
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid (CID 154374670) is 4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)cc(NCCc2ccccc2)c1Oc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid?
The InChIKey is ALJCKWWVDBTCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c22-16-6-8-17(9-7-16)29-20-18(24-11-10-14-4-2-1-3-5-14)12-15(21(25)26)13-19(20)30(23,27)28/h1-9,12-13,24H,10-11H2,(H,25,26)(H2,23,27,28).
What are the key properties of 4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid?
4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid has a molecular weight of 446.91 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 154374670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).