ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate

C23H28N2O5S — CID 99953680

IUPACethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H28N2O5S/c1-3-30-23(27)20-9-10-21(17(2)15-20)24-22(26)19-11-13-25(14-12-19)31(28,29)16-18-7-5-4-6-8-18/h4-10,15,19H,3,11-14,16H2,1-2H3,(H,24,26)
InChIKeyTZCGTOFKJSUEFX-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.35
Rot. Bonds7

About ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate

ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate (PubChem CID 99953680) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate
PubChem CID99953680
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nameethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H28N2O5S/c1-3-30-23(27)20-9-10-21(17(2)15-20)24-22(26)19-11-13-25(14-12-19)31(28,29)16-18-7-5-4-6-8-18/h4-10,15,19H,3,11-14,16H2,1-2H3,(H,24,26)
InChIKeyTZCGTOFKJSUEFX-UHFFFAOYSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 46778765
ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
CID 99953553
ethyl 4-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbenzoate
CID 100655496
ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
CID 46774567
ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43910213
ethyl 3-[(1-benzylpiperidine-4-carbonyl)amino]-4-methylbenzoate
CID 46774513
4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 75429385
N-(2,4-dimethylphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027084
ethyl 4-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-3-methylbenzoate
CID 92671950
ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 92683990
N-(4-chloro-2-methylphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027098
ethyl 3-methyl-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95397578

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate (CID 99953680) is ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)c1.
What is the InChIKey of ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate?
The InChIKey is TZCGTOFKJSUEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-3-30-23(27)20-9-10-21(17(2)15-20)24-22(26)19-11-13-25(14-12-19)31(28,29)16-18-7-5-4-6-8-18/h4-10,15,19H,3,11-14,16H2,1-2H3,(H,24,26).
What are the key properties of ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate?
ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate has a molecular weight of 444.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate is sourced from PubChem (CID 99953680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).