propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate

C25H34N2O7S — CID 58033689

IUPACpropanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCN(CCCC)c1cc(C(=O)OCOC(=O)CC)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C25H34N2O7S/c1-4-7-14-27(15-8-5-2)21-16-19(25(29)33-18-32-23(28)6-3)17-22(35(26,30)31)24(21)34-20-12-10-9-11-13-20/h9-13,16-17H,4-8,14-15,18H2,1-3H3,(H2,26,30,31)
InChIKeyCPSABTOTBULMBE-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.60
Rot. Bonds14

About propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate

propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 58033689) has the molecular formula C25H34N2O7S and a molecular weight of 506.62 g/mol. Its IUPAC name is propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Namepropanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
PubChem CID58033689
Molecular FormulaC25H34N2O7S
Molecular Weight506.62 g/mol
Exact Mass506.21
IUPAC Namepropanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCN(CCCC)c1cc(C(=O)OCOC(=O)CC)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C25H34N2O7S/c1-4-7-14-27(15-8-5-2)21-16-19(25(29)33-18-32-23(28)6-3)17-22(35(26,30)31)24(21)34-20-12-10-9-11-13-20/h9-13,16-17H,4-8,14-15,18H2,1-3H3,(H2,26,30,31)
InChIKeyCPSABTOTBULMBE-UHFFFAOYSA-N
XLogP4.60
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033513
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)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid
CID 123675315
3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid
CID 58033514
3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide
CID 123206470
3-(dibutylamino)-4-phenoxy-N-(2-pyridin-2-ylethyl)-5-sulfamoylbenzamide
CID 129252570
3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033368
3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide
CID 90988080
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875

Frequently Asked Questions

What is the IUPAC name of propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate?
The IUPAC name of propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 58033689) is propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate.
What is the SMILES notation for propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate?
The canonical SMILES for propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCN(CCCC)c1cc(C(=O)OCOC(=O)CC)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate?
The InChIKey is CPSABTOTBULMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O7S/c1-4-7-14-27(15-8-5-2)21-16-19(25(29)33-18-32-23(28)6-3)17-22(35(26,30)31)24(21)34-20-12-10-9-11-13-20/h9-13,16-17H,4-8,14-15,18H2,1-3H3,(H2,26,30,31).
What are the key properties of propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate?
propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 506.62 g/mol, XLogP of 4.60, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 58033689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).