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

C24H29NO4S — CID 151888152

IUPACtert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H29NO4S/c1-24(2,3)29-23(26)25-16-14-20(15-17-25)22(18-8-6-5-7-9-18)19-10-12-21(13-11-19)30(4,27)28/h5-13H,14-17H2,1-4H3
InChIKeySQDVWMWBGFNMBG-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.92
Rot. Bonds3

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

tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate (PubChem CID 151888152) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
PubChem CID151888152
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Nametert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H29NO4S/c1-24(2,3)29-23(26)25-16-14-20(15-17-25)22(18-8-6-5-7-9-18)19-10-12-21(13-11-19)30(4,27)28/h5-13H,14-17H2,1-4H3
InChIKeySQDVWMWBGFNMBG-UHFFFAOYSA-N
XLogP4.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid
CID 10834544
tert-butyl 4-(2-hydrazinyl-2-oxo-1-phenylethylidene)piperidine-1-carboxylate
CID 11616910
tert-butyl 4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate;ethane
CID 142891843
tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate
CID 11799351
tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate
CID 90694466
tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride
CID 45371218
tert-butyl 4-[4-(4-methylsulfonylphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46199747
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
CID 170985373
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate
CID 118098575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate (CID 151888152) is tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=C(c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate?
The InChIKey is SQDVWMWBGFNMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-24(2,3)29-23(26)25-16-14-20(15-17-25)22(18-8-6-5-7-9-18)19-10-12-21(13-11-19)30(4,27)28/h5-13H,14-17H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate?
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate has a molecular weight of 427.57 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate is sourced from PubChem (CID 151888152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).