(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate

C20H23NO6S — CID 4289965

IUPAC(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(C(=O)OC)cc2)ccc1C
InChIInChI=1S/C20H23NO6S/c1-5-21(6-2)28(24,25)18-13-16(8-7-14(18)3)20(23)27-17-11-9-15(10-12-17)19(22)26-4/h7-13H,5-6H2,1-4H3
InChIKeyMDNJEOGYCYQHDD-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.03
Rot. Bonds7

About (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate

(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 4289965) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID4289965
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(C(=O)OC)cc2)ccc1C
InChIInChI=1S/C20H23NO6S/c1-5-21(6-2)28(24,25)18-13-16(8-7-14(18)3)20(23)27-17-11-9-15(10-12-17)19(22)26-4/h7-13H,5-6H2,1-4H3
InChIKeyMDNJEOGYCYQHDD-UHFFFAOYSA-N
XLogP3.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 1381664
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 1322449
2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545764
(4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8961276
methyl 2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]-2-methylpropanoate
CID 55609572
N,N-diethyl-2-methyl-5-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2648443
methyl 4-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]benzoate
CID 24510131
(2-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545780
methyl 3-[(1-hydroxy-2-methylpropan-2-yl)-methylsulfamoyl]-4-methylbenzoate
CID 115902782
3-(diethylsulfamoyl)-4-methyl-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119433491

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate (CID 4289965) is (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(C(=O)OC)cc2)ccc1C.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is MDNJEOGYCYQHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-5-21(6-2)28(24,25)18-13-16(8-7-14(18)3)20(23)27-17-11-9-15(10-12-17)19(22)26-4/h7-13H,5-6H2,1-4H3.
What are the key properties of (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate?
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 405.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 4289965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).