tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

C43H54ClN3O7S — CID 138665456

IUPACtert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCC1CN(C(=O)[C@@H]1C[C@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CCN1S(=O)(=O)c1ccc(OCC3CCCCC3)cc1)C2
InChIInChI=1S/C43H54ClN3O7S/c1-43(2,3)54-42(49)45-40-32-9-10-33(40)27-46(26-32)41(48)39-25-37(53-36-17-13-31(14-18-36)30-11-15-34(44)16-12-30)23-24-47(39)55(50,51)38-21-19-35(20-22-38)52-28-29-7-5-4-6-8-29/h11-22,29,32-33,37,39-40H,4-10,23-28H2,1-3H3,(H,45,49)/t32?,33?,37-,39+,40?/m1/s1
InChIKeyQGQFQNQTKJRFFX-SFVFWVKCSA-N
MW792.44 g/mol
LogP8.33
Rot. Bonds10

About tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (PubChem CID 138665456) has the molecular formula C43H54ClN3O7S and a molecular weight of 792.44 g/mol. Its IUPAC name is tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
PubChem CID138665456
Molecular FormulaC43H54ClN3O7S
Molecular Weight792.44 g/mol
Exact Mass791.34
IUPAC Nametert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCC1CN(C(=O)[C@@H]1C[C@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CCN1S(=O)(=O)c1ccc(OCC3CCCCC3)cc1)C2
InChIInChI=1S/C43H54ClN3O7S/c1-43(2,3)54-42(49)45-40-32-9-10-33(40)27-46(26-32)41(48)39-25-37(53-36-17-13-31(14-18-36)30-11-15-34(44)16-12-30)23-24-47(39)55(50,51)38-21-19-35(20-22-38)52-28-29-7-5-4-6-8-29/h11-22,29,32-33,37,39-40H,4-10,23-28H2,1-3H3,(H,45,49)/t32?,33?,37-,39+,40?/m1/s1
InChIKeyQGQFQNQTKJRFFX-SFVFWVKCSA-N
XLogP8.33
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.44
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate with MolForge

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
CID 138665506
[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
CID 138665034
methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 138666030
tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate
CID 138664930
tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665013
(2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid
CID 138665283
(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
CID 138665233
tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665234
[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone
CID 138664937
tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665501
tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 135175141
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (CID 138665456) is tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is CC(C)(C)OC(=O)NC1C2CCC1CN(C(=O)[C@@H]1C[C@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CCN1S(=O)(=O)c1ccc(OCC3CCCCC3)cc1)C2.
What is the InChIKey of tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The InChIKey is QGQFQNQTKJRFFX-SFVFWVKCSA-N. The full InChI is InChI=1S/C43H54ClN3O7S/c1-43(2,3)54-42(49)45-40-32-9-10-33(40)27-46(26-32)41(48)39-25-37(53-36-17-13-31(14-18-36)30-11-15-34(44)16-12-30)23-24-47(39)55(50,51)38-21-19-35(20-22-38)52-28-29-7-5-4-6-8-29/h11-22,29,32-33,37,39-40H,4-10,23-28H2,1-3H3,(H,45,49)/t32?,33?,37-,39+,40?/m1/s1.
What are the key properties of tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate has a molecular weight of 792.44 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is sourced from PubChem (CID 138665456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).