dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate

C23H26N2O7S — CID 55341691

IUPACdimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C23H26N2O7S/c1-15-4-7-18(8-5-15)33(29,30)25-12-10-16(11-13-25)21(26)24-20-14-17(22(27)31-2)6-9-19(20)23(28)32-3/h4-9,14,16H,10-13H2,1-3H3,(H,24,26)
InChIKeySAAFCCJPOHMXOH-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.61
Rot. Bonds6

About dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 55341691) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID55341691
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Namedimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C23H26N2O7S/c1-15-4-7-18(8-5-15)33(29,30)25-12-10-16(11-13-25)21(26)24-20-14-17(22(27)31-2)6-9-19(20)23(28)32-3/h4-9,14,16H,10-13H2,1-3H3,(H,24,26)
InChIKeySAAFCCJPOHMXOH-UHFFFAOYSA-N
XLogP2.61
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 38238190
methyl 2-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1075443
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1326683
N-(5-carbamoyl-2-piperidin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 30778995
1-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 1077687
methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 3601748
ethyl 4-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbenzoate
CID 100655496
methyl 4-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26583106
dimethyl 5-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 26695275
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
1-(4-methylphenyl)sulfonyl-N-[2-(propan-2-ylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 100648054
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 1088323

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate (CID 55341691) is dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is SAAFCCJPOHMXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-15-4-7-18(8-5-15)33(29,30)25-12-10-16(11-13-25)21(26)24-20-14-17(22(27)31-2)6-9-19(20)23(28)32-3/h4-9,14,16H,10-13H2,1-3H3,(H,24,26).
What are the key properties of dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 474.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 55341691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).