tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate

C48H76N4O9S2 — CID 159487132

IUPACtert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCc2ccc(C(=O)NCCS(C)(=O)=O)cc2)CC1.CS(=O)CCNC(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H38N2O5S.C24H38N2O4S/c1-24(2,3)31-23(28)26-16-13-20(14-17-26)8-6-5-7-19-9-11-21(12-10-19)22(27)25-15-18-32(4,29)30;1-24(2,3)30-23(28)26-16-13-20(14-17-26)8-6-5-7-19-9-11-21(12-10-19)22(27)25-15-18-31(4)29/h9-12,20H,5-8,13-18H2,1-4H3,(H,25,27);9-12,20H,5-8,13-18H2,1-4H3,(H,25,27)
InChIKeyLXSIYSUXMVGWFA-UHFFFAOYSA-N
MW917.29 g/mol
LogP7.98
Rot. Bonds18

About tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate (PubChem CID 159487132) has the molecular formula C48H76N4O9S2 and a molecular weight of 917.29 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate
PubChem CID159487132
Molecular FormulaC48H76N4O9S2
Molecular Weight917.29 g/mol
Exact Mass916.51
IUPAC Nametert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCc2ccc(C(=O)NCCS(C)(=O)=O)cc2)CC1.CS(=O)CCNC(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H38N2O5S.C24H38N2O4S/c1-24(2,3)31-23(28)26-16-13-20(14-17-26)8-6-5-7-19-9-11-21(12-10-19)22(27)25-15-18-32(4,29)30;1-24(2,3)30-23(28)26-16-13-20(14-17-26)8-6-5-7-19-9-11-21(12-10-19)22(27)25-15-18-31(4)29/h9-12,20H,5-8,13-18H2,1-4H3,(H,25,27);9-12,20H,5-8,13-18H2,1-4H3,(H,25,27)
InChIKeyLXSIYSUXMVGWFA-UHFFFAOYSA-N
XLogP7.98
TPSA168.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.29
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-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

4-[Cyclopropyl-(4'-methanesulfonylmethyl-biphenyl-4-carbonyl)-amino]-piperidine-1-carboxylic acid tert-butyl ester
CID 89995615
1-Piperidinecarboxylic acid, 4-[[[(1S)-3-[4-[ethyl[[4-(methylsulfonyl)phenyl]acetyl]amino]-1-piperidinyl]-1-phenylpropyl]amino]carbonyl]-, 1,1-dimethylethyl ester
CID 5276407
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 161437723
2-[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592575
Tert-butyl 4-[4-[4-(2-methylsulfanylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate
CID 16035420
Tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate
CID 16035421
Tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate
CID 16035422
Tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 20754663
N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]benzamide
CID 58144334
N-cyclohexyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]benzamide
CID 58144366
N-butan-2-yl-4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 58144649
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N-cyclohexylbenzamide
CID 58144692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate (CID 159487132) is tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCCc2ccc(C(=O)NCCS(C)(=O)=O)cc2)CC1.CS(=O)CCNC(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate?
The InChIKey is LXSIYSUXMVGWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O5S.C24H38N2O4S/c1-24(2,3)31-23(28)26-16-13-20(14-17-26)8-6-5-7-19-9-11-21(12-10-19)22(27)25-15-18-32(4,29)30;1-24(2,3)30-23(28)26-16-13-20(14-17-26)8-6-5-7-19-9-11-21(12-10-19)22(27)25-15-18-31(4)29/h9-12,20H,5-8,13-18H2,1-4H3,(H,25,27);9-12,20H,5-8,13-18H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate has a molecular weight of 917.29 g/mol, XLogP of 7.98, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(2-methylsulfinylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(2-methylsulfonylethylcarbamoyl)phenyl]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 159487132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).