dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate

C19H25NO7S — CID 75439917

IUPACdimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate
SMILESCCS(=O)(=O)c1ccc(C(=O)NC2(C(=O)OC)CCC(C(=O)OC)CC2)cc1
InChIInChI=1S/C19H25NO7S/c1-4-28(24,25)15-7-5-13(6-8-15)16(21)20-19(18(23)27-3)11-9-14(10-12-19)17(22)26-2/h5-8,14H,4,9-12H2,1-3H3,(H,20,21)
InChIKeyXASMWZFAJGMIBH-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.49
Rot. Bonds6

About dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate

dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate (PubChem CID 75439917) has the molecular formula C19H25NO7S and a molecular weight of 411.48 g/mol. Its IUPAC name is dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate
PubChem CID75439917
Molecular FormulaC19H25NO7S
Molecular Weight411.48 g/mol
Exact Mass411.14
IUPAC Namedimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate
SMILESCCS(=O)(=O)c1ccc(C(=O)NC2(C(=O)OC)CCC(C(=O)OC)CC2)cc1
InChIInChI=1S/C19H25NO7S/c1-4-28(24,25)15-7-5-13(6-8-15)16(21)20-19(18(23)27-3)11-9-14(10-12-19)17(22)26-2/h5-8,14H,4,9-12H2,1-3H3,(H,20,21)
InChIKeyXASMWZFAJGMIBH-UHFFFAOYSA-N
XLogP1.49
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate?
The IUPAC name of dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate (CID 75439917) is dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate?
The canonical SMILES for dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate is CCS(=O)(=O)c1ccc(C(=O)NC2(C(=O)OC)CCC(C(=O)OC)CC2)cc1.
What is the InChIKey of dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate?
The InChIKey is XASMWZFAJGMIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7S/c1-4-28(24,25)15-7-5-13(6-8-15)16(21)20-19(18(23)27-3)11-9-14(10-12-19)17(22)26-2/h5-8,14H,4,9-12H2,1-3H3,(H,20,21).
What are the key properties of dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate?
dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate has a molecular weight of 411.48 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(4-ethylsulfonylbenzoyl)amino]cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 75439917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).