3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid

C17H18N2O7S — CID 12795716

IUPAC3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid
SMILESCOC(=O)NCCc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C17H18N2O7S/c1-25-17(22)19-8-7-11-9-12(16(20)21)10-14(27(18,23)24)15(11)26-13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24)
InChIKeyRITHZGMATIUKSR-UHFFFAOYSA-N
MW394.41 g/mol
LogP1.72
Rot. Bonds7

About 3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid

3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid (PubChem CID 12795716) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid
PubChem CID12795716
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid
SMILESCOC(=O)NCCc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C17H18N2O7S/c1-25-17(22)19-8-7-11-9-12(16(20)21)10-14(27(18,23)24)15(11)26-13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24)
InChIKeyRITHZGMATIUKSR-UHFFFAOYSA-N
XLogP1.72
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21499028
3-(2-naphthalen-1-ylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 15052108
CID 131864336
CID 131864336
3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21498990
4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid
CID 91148335
4-phenoxy-3-sulfamoyl-5-(1,3,3-trideuteriobutylamino)benzoic acid
CID 59827073
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid
CID 154374670
3-(1,1,4,4,4-pentadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 59827090
3-(1,1,3,3,4,4,4-heptadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 59827087
3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 71618345
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid?
The IUPAC name of 3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid (CID 12795716) is 3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid is COC(=O)NCCc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid?
The InChIKey is RITHZGMATIUKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-25-17(22)19-8-7-11-9-12(16(20)21)10-14(27(18,23)24)15(11)26-13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24).
What are the key properties of 3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid?
3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid has a molecular weight of 394.41 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxycarbonylamino)ethyl]-4-phenoxy-5-sulfamoylbenzoic acid is sourced from PubChem (CID 12795716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).