(4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate

C20H23NO6S — CID 8802721

IUPAC(4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate
SMILESCCCCOC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C20H23NO6S/c1-4-5-13-26-19(22)15-9-11-17(12-10-15)27-20(23)16-7-6-8-18(14-16)28(24,25)21(2)3/h6-12,14H,4-5,13H2,1-3H3
InChIKeyGEZGDEYGIZGRPC-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.11
Rot. Bonds8

About (4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate

(4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate (PubChem CID 8802721) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is (4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate
PubChem CID8802721
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name(4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate
SMILESCCCCOC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C20H23NO6S/c1-4-5-13-26-19(22)15-9-11-17(12-10-15)27-20(23)16-7-6-8-18(14-16)28(24,25)21(2)3/h6-12,14H,4-5,13H2,1-3H3
InChIKeyGEZGDEYGIZGRPC-UHFFFAOYSA-N
XLogP3.11
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
(3-bromophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8017745
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
(4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 8961302
dodecyl 3-sulfamoylbenzoate
CID 57216303
3-undecoxycarbonylbenzenesulfonic acid
CID 90246277
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088

Frequently Asked Questions

What is the IUPAC name of (4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate (CID 8802721) is (4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate is CCCCOC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1.
What is the InChIKey of (4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate?
The InChIKey is GEZGDEYGIZGRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-4-5-13-26-19(22)15-9-11-17(12-10-15)27-20(23)16-7-6-8-18(14-16)28(24,25)21(2)3/h6-12,14H,4-5,13H2,1-3H3.
What are the key properties of (4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate?
(4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate has a molecular weight of 405.47 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 8802721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).