diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate

C22H27NO6S — CID 22773004

IUPACdiethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc(C(=O)OCC)c1
InChIInChI=1S/C22H27NO6S/c1-5-28-21(24)17-12-18(22(25)29-6-2)14-19(13-17)23-30(26,27)20-9-7-16(8-10-20)11-15(3)4/h7-10,12-15,23H,5-6,11H2,1-4H3
InChIKeyZWEVXMQFLRWMCM-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.04
Rot. Bonds9

About diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate

diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate (PubChem CID 22773004) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate
PubChem CID22773004
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Namediethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc(C(=O)OCC)c1
InChIInChI=1S/C22H27NO6S/c1-5-28-21(24)17-12-18(22(25)29-6-2)14-19(13-17)23-30(26,27)20-9-7-16(8-10-20)11-15(3)4/h7-10,12-15,23H,5-6,11H2,1-4H3
InChIKeyZWEVXMQFLRWMCM-UHFFFAOYSA-N
XLogP4.04
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 5-[(4-ethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 7938305
diethyl 5-[(3,4-dimethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773009
propan-2-yl 4-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoate
CID 22774775
ethyl 3-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
CID 8823779
dipropan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773036
dipropan-2-yl 5-[(4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773030
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
(2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 25046962
4-(2-methylpropyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 39329690
dipropan-2-yl 5-[(4-propan-2-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773039

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate (CID 22773004) is diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate?
The InChIKey is ZWEVXMQFLRWMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-5-28-21(24)17-12-18(22(25)29-6-2)14-19(13-17)23-30(26,27)20-9-7-16(8-10-20)11-15(3)4/h7-10,12-15,23H,5-6,11H2,1-4H3.
What are the key properties of diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate?
diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate has a molecular weight of 433.53 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22773004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).