[2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate

C19H28N2O5S — CID 55785196

IUPAC[2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate
SMILESCCCCS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C19H28N2O5S/c1-3-4-13-27(24,25)21-11-9-16(10-12-21)19(23)26-14-18(22)20-17-7-5-15(2)6-8-17/h5-8,16H,3-4,9-14H2,1-2H3,(H,20,22)
InChIKeyNMGUMDNTZDBXMB-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.32
Rot. Bonds8

About [2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate (PubChem CID 55785196) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate
PubChem CID55785196
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate
SMILESCCCCS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C19H28N2O5S/c1-3-4-13-27(24,25)21-11-9-16(10-12-21)19(23)26-14-18(22)20-17-7-5-15(2)6-8-17/h5-8,16H,3-4,9-14H2,1-2H3,(H,20,22)
InChIKeyNMGUMDNTZDBXMB-UHFFFAOYSA-N
XLogP2.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butylsulfonyl-N-[4-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 55788014
[2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 3341794
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16607005
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150889
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46611961
1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 52639048
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
(4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate
CID 6473305
N-(1-butylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)propanamide
CID 108562226
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711351
N-(1-butylsulfonylpiperidin-4-yl)-4-(4-methylphenyl)-4-oxobutanamide
CID 108560437
[2-(2-acetylanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150970

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate (CID 55785196) is [2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate is CCCCS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccc(C)cc2)CC1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate?
The InChIKey is NMGUMDNTZDBXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-3-4-13-27(24,25)21-11-9-16(10-12-21)19(23)26-14-18(22)20-17-7-5-15(2)6-8-17/h5-8,16H,3-4,9-14H2,1-2H3,(H,20,22).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55785196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).