ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate

C18H27N3O5S — CID 113152680

IUPACethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CC(=O)Nc2ccccc2C)S(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O5S/c1-4-26-18(23)20-11-9-15(10-12-20)21(27(3,24)25)13-17(22)19-16-8-6-5-7-14(16)2/h5-8,15H,4,9-13H2,1-3H3,(H,19,22)
InChIKeySKOJFKNLIBSRDY-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.82
Rot. Bonds6

About ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate

ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 113152680) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate
PubChem CID113152680
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CC(=O)Nc2ccccc2C)S(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O5S/c1-4-26-18(23)20-11-9-15(10-12-20)21(27(3,24)25)13-17(22)19-16-8-6-5-7-14(16)2/h5-8,15H,4,9-13H2,1-3H3,(H,19,22)
InChIKeySKOJFKNLIBSRDY-UHFFFAOYSA-N
XLogP1.82
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cycloheptyl(methylsulfonyl)amino]-N-(2-methylphenyl)acetamide
CID 113153099
2-[cyclopentyl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)acetamide
CID 113148924
ethyl 4-[methylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carboxylate
CID 113152648
ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate
CID 12005256
ethyl 2-[cyclopropyl-[2-(2-methylanilino)-2-oxoethyl]amino]acetate
CID 47545412
2-[cyclopropyl(methylsulfonyl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113147949
2-[cycloheptyl(methylsulfonyl)amino]-N-(2-methoxyphenyl)acetamide
CID 113153135
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate
CID 113152678
ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4745816
N-(3-chloro-2-methylphenyl)-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 1287742
2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]-N-(2-methylphenyl)acetamide
CID 1002059

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate (CID 113152680) is ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CC(=O)Nc2ccccc2C)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is SKOJFKNLIBSRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-4-26-18(23)20-11-9-15(10-12-20)21(27(3,24)25)13-17(22)19-16-8-6-5-7-14(16)2/h5-8,15H,4,9-13H2,1-3H3,(H,19,22).
What are the key properties of ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate?
ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 113152680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).