[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C21H22N2O8S — CID 16522358

IUPAC[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H22N2O8S/c1-14-2-4-16(11-19(14)32(26,27)23-6-8-28-9-7-23)22-20(24)12-29-21(25)15-3-5-17-18(10-15)31-13-30-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,24)
InChIKeyXGZUPVZEJRTSPO-UHFFFAOYSA-N
MW462.48 g/mol
LogP1.54
Rot. Bonds6

About [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 16522358) has the molecular formula C21H22N2O8S and a molecular weight of 462.48 g/mol. Its IUPAC name is [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID16522358
Molecular FormulaC21H22N2O8S
Molecular Weight462.48 g/mol
Exact Mass462.11
IUPAC Name[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H22N2O8S/c1-14-2-4-16(11-19(14)32(26,27)23-6-8-28-9-7-23)22-20(24)12-29-21(25)15-3-5-17-18(10-15)31-13-30-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,24)
InChIKeyXGZUPVZEJRTSPO-UHFFFAOYSA-N
XLogP1.54
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 41447276
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16530744
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 42962828
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 27985457
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 30967220
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate
CID 55645993
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 43023467
2-(1,3-benzodioxol-5-yloxy)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 5195219
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 42962844
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 5016661
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
2-chloro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3409401

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 16522358) is [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is XGZUPVZEJRTSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8S/c1-14-2-4-16(11-19(14)32(26,27)23-6-8-28-9-7-23)22-20(24)12-29-21(25)15-3-5-17-18(10-15)31-13-30-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,24).
What are the key properties of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 16522358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).