tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate

C18H27NO5S2 — CID 23594868

IUPACtert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)Cc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C18H27NO5S2/c1-18(2,3)24-17(20)19-11-9-15(10-12-19)25(21)13-14-7-5-6-8-16(14)26(4,22)23/h5-8,15H,9-13H2,1-4H3
InChIKeyTWTLTRLZGROWFV-UHFFFAOYSA-N
MW401.55 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate

tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate (PubChem CID 23594868) has the molecular formula C18H27NO5S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate
PubChem CID23594868
Molecular FormulaC18H27NO5S2
Molecular Weight401.55 g/mol
Exact Mass401.13
IUPAC Nametert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)Cc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C18H27NO5S2/c1-18(2,3)24-17(20)19-11-9-15(10-12-19)25(21)13-14-7-5-6-8-16(14)26(4,22)23/h5-8,15H,9-13H2,1-4H3
InChIKeyTWTLTRLZGROWFV-UHFFFAOYSA-N
XLogP2.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]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

tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171133
tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate
CID 142675251
tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate
CID 71629995
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate
CID 166047373
tert-butyl 4-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629905
tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate
CID 71630000
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
tert-butyl 4-[cyclopropyl(naphthalen-1-ylsulfonyl)amino]piperidine-1-carboxylate
CID 23641351
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate (CID 23594868) is tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)Cc2ccccc2S(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate?
The InChIKey is TWTLTRLZGROWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S2/c1-18(2,3)24-17(20)19-11-9-15(10-12-19)25(21)13-14-7-5-6-8-16(14)26(4,22)23/h5-8,15H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate has a molecular weight of 401.55 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate is sourced from PubChem (CID 23594868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).