[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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Related Compounds

propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033689
3-(dibutylamino)-N-methyl-4-phenoxy-N-propyl-5-sulfamoylbenzamide
CID 58033530
3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 71618345
3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
CID 58033539
N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide
CID 58033638
3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide
CID 123206470
3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid
CID 123675315
3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid
CID 58033514
3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide
CID 58033654
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
3-(dibutylamino)-4-phenoxy-N-(2-pyridin-2-ylethyl)-5-sulfamoylbenzamide
CID 129252570
3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033368

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).