[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate

C25H35N3O6S — CID 58033513

IUPAC[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCN(CCCC)c1cc(C(=O)OCC(=O)N(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C25H35N3O6S/c1-5-7-14-28(15-8-6-2)21-16-19(25(30)33-18-23(29)27(3)4)17-22(35(26,31)32)24(21)34-20-12-10-9-11-13-20/h9-13,16-17H,5-8,14-15,18H2,1-4H3,(H2,26,31,32)
InChIKeyOKVDADHUCBXYGZ-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.78
Rot. Bonds13

About [2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate

[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 58033513) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
PubChem CID58033513
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCN(CCCC)c1cc(C(=O)OCC(=O)N(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C25H35N3O6S/c1-5-7-14-28(15-8-6-2)21-16-19(25(30)33-18-23(29)27(3)4)17-22(35(26,31)32)24(21)34-20-12-10-9-11-13-20/h9-13,16-17H,5-8,14-15,18H2,1-4H3,(H2,26,31,32)
InChIKeyOKVDADHUCBXYGZ-UHFFFAOYSA-N
XLogP3.78
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 58033513) is [2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCN(CCCC)c1cc(C(=O)OCC(=O)N(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate?
The InChIKey is OKVDADHUCBXYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-5-7-14-28(15-8-6-2)21-16-19(25(30)33-18-23(29)27(3)4)17-22(35(26,31)32)24(21)34-20-12-10-9-11-13-20/h9-13,16-17H,5-8,14-15,18H2,1-4H3,(H2,26,31,32).
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate?
[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 505.64 g/mol, XLogP of 3.78, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 58033513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).