3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid

C25H22N2O5S — CID 15052108

IUPAC3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(NCCc2cccc3ccccc23)c1Oc1ccccc1
InChIInChI=1S/C25H22N2O5S/c26-33(30,31)23-16-19(25(28)29)15-22(24(23)32-20-10-2-1-3-11-20)27-14-13-18-9-6-8-17-7-4-5-12-21(17)18/h1-12,15-16,27H,13-14H2,(H,28,29)(H2,26,30,31)
InChIKeyYYLNRRRMFCXHLO-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.63
Rot. Bonds8

About 3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid

3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid (PubChem CID 15052108) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
PubChem CID15052108
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(NCCc2cccc3ccccc23)c1Oc1ccccc1
InChIInChI=1S/C25H22N2O5S/c26-33(30,31)23-16-19(25(28)29)15-22(24(23)32-20-10-2-1-3-11-20)27-14-13-18-9-6-8-17-7-4-5-12-21(17)18/h1-12,15-16,27H,13-14H2,(H,28,29)(H2,26,30,31)
InChIKeyYYLNRRRMFCXHLO-UHFFFAOYSA-N
XLogP4.63
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxyethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21499028
CID 131864336
CID 131864336
3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21498990
4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid
CID 154374670
4-phenoxy-3-sulfamoyl-5-(1,3,3-trideuteriobutylamino)benzoic acid
CID 59827073
3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid
CID 12795716
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-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 59827087
3-(1,1,4,4,4-pentadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 59827090
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783

Frequently Asked Questions

What is the IUPAC name of 3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
The IUPAC name of 3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid (CID 15052108) is 3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)cc(NCCc2cccc3ccccc23)c1Oc1ccccc1.
What is the InChIKey of 3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
The InChIKey is YYLNRRRMFCXHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c26-33(30,31)23-16-19(25(28)29)15-22(24(23)32-20-10-2-1-3-11-20)27-14-13-18-9-6-8-17-7-4-5-12-21(17)18/h1-12,15-16,27H,13-14H2,(H,28,29)(H2,26,30,31).
What are the key properties of 3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid?
3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid has a molecular weight of 462.53 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid is sourced from PubChem (CID 15052108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).