tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate

C25H37N3O4S — CID 142200925

IUPACtert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCC2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C25H37N3O4S/c1-25(2,3)32-24(29)27-15-11-20(12-16-27)5-4-6-21-13-17-28(18-14-21)33(30,31)23-9-7-22(19-26)8-10-23/h7-10,20-21H,4-6,11-18H2,1-3H3
InChIKeyKCNWIJMLGSJDSB-UHFFFAOYSA-N
MW475.66 g/mol
LogP4.78
Rot. Bonds6

About tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate (PubChem CID 142200925) has the molecular formula C25H37N3O4S and a molecular weight of 475.66 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
PubChem CID142200925
Molecular FormulaC25H37N3O4S
Molecular Weight475.66 g/mol
Exact Mass475.25
IUPAC Nametert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCC2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C25H37N3O4S/c1-25(2,3)32-24(29)27-15-11-20(12-16-27)5-4-6-21-13-17-28(18-14-21)33(30,31)23-9-7-22(19-26)8-10-23/h7-10,20-21H,4-6,11-18H2,1-3H3
InChIKeyKCNWIJMLGSJDSB-UHFFFAOYSA-N
XLogP4.78
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156856759
tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate
CID 70117212
tert-butyl 4-[(Z)-3-(4-cyanophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 68715497
2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
CID 78979719
tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949295
tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954612
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
[1-(4-cyanophenyl)sulfonylpiperidin-4-yl] carbamate
CID 175545584
tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate
CID 126574702
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate (CID 142200925) is tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCC2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate?
The InChIKey is KCNWIJMLGSJDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S/c1-25(2,3)32-24(29)27-15-11-20(12-16-27)5-4-6-21-13-17-28(18-14-21)33(30,31)23-9-7-22(19-26)8-10-23/h7-10,20-21H,4-6,11-18H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate has a molecular weight of 475.66 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 142200925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).