[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

C21H28N2O5S — CID 7932696

IUPAC[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@H]2CC=CCC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H28N2O5S/c1-16-10-11-18(14-19(16)29(26,27)23-12-6-3-7-13-23)22-20(24)15-28-21(25)17-8-4-2-5-9-17/h2,4,10-11,14,17H,3,5-9,12-13,15H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeySMNRXHSLORPGTH-KRWDZBQOSA-N
MW420.53 g/mol
LogP3.01
Rot. Bonds6

About [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932696) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID7932696
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@H]2CC=CCC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H28N2O5S/c1-16-10-11-18(14-19(16)29(26,27)23-12-6-3-7-13-23)22-20(24)15-28-21(25)17-8-4-2-5-9-17/h2,4,10-11,14,17H,3,5-9,12-13,15H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeySMNRXHSLORPGTH-KRWDZBQOSA-N
XLogP3.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566902
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932181
2-[cyclohexyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 18078412
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932624
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate
CID 26984401
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4876007
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 4839115
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997816

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (CID 7932696) is [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is Cc1ccc(NC(=O)COC(=O)[C@H]2CC=CCC2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is SMNRXHSLORPGTH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-16-10-11-18(14-19(16)29(26,27)23-12-6-3-7-13-23)22-20(24)15-28-21(25)17-8-4-2-5-9-17/h2,4,10-11,14,17H,3,5-9,12-13,15H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).