methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate

C22H26N2O5S — CID 26098180

IUPACmethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-15-4-9-20(16(2)14-15)30(27,28)24-12-10-17(11-13-24)21(25)23-19-7-5-18(6-8-19)22(26)29-3/h4-9,14,17H,10-13H2,1-3H3,(H,23,25)
InChIKeyXCDKZFHLPMVUHY-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.13
Rot. Bonds5

About methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate

methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate (PubChem CID 26098180) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
PubChem CID26098180
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namemethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-15-4-9-20(16(2)14-15)30(27,28)24-12-10-17(11-13-24)21(25)23-19-7-5-18(6-8-19)22(26)29-3/h4-9,14,17H,10-13H2,1-3H3,(H,23,25)
InChIKeyXCDKZFHLPMVUHY-UHFFFAOYSA-N
XLogP3.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 137349318
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Methyl 4-({[1-(methylsulfonyl)piperidin-3-yl]carbonyl}amino)benzoate
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Ethyl 4-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)benzoate
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CID 648497
3-[4-(4-Methyl-piperazine-1-sulfonyl)-benzoylamino]-benzoic acid methyl ester
CID 655078
Methyl 4-({2-[methyl(phenylsulfonyl)amino]benzoyl}amino)benzoate
CID 1006879
methyl 4-(2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetamido)benzoate
CID 1084167
Methyl 4-({2-[(phenylsulfonyl)amino]benzoyl}amino)benzoate
CID 1289514
methyl 4-{[N-cyclohexyl-N-(methylsulfonyl)glycyl]amino}benzoate
CID 1292288
Ethyl 4-({[1-(ethylsulfonyl)-4-piperidinyl]carbonyl}amino)benzoate
CID 1293458

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate (CID 26098180) is methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The InChIKey is XCDKZFHLPMVUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-15-4-9-20(16(2)14-15)30(27,28)24-12-10-17(11-13-24)21(25)23-19-7-5-18(6-8-19)22(26)29-3/h4-9,14,17H,10-13H2,1-3H3,(H,23,25).
What are the key properties of methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate has a molecular weight of 430.53 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 26098180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).