(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone

C36H45ClN4O4S — CID 138665233

IUPAC(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
SMILESNC1CCN(C(=O)[C@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)CC1
InChIInChI=1S/C36H45ClN4O4S/c37-31-12-10-30(11-13-31)29-8-6-27(7-9-29)24-39-22-23-41(35(25-39)36(42)40-20-18-32(38)19-21-40)46(43,44)34-16-14-33(15-17-34)45-26-28-4-2-1-3-5-28/h6-17,28,32,35H,1-5,18-26,38H2/t35-/m1/s1
InChIKeyHFEBTGZLLONIME-PGUFJCEWSA-N
MW665.30 g/mol
LogP5.79
Rot. Bonds9

About (4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone

(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone (PubChem CID 138665233) has the molecular formula C36H45ClN4O4S and a molecular weight of 665.30 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
PubChem CID138665233
Molecular FormulaC36H45ClN4O4S
Molecular Weight665.30 g/mol
Exact Mass664.29
IUPAC Name(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
SMILESNC1CCN(C(=O)[C@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)CC1
InChIInChI=1S/C36H45ClN4O4S/c37-31-12-10-30(11-13-31)29-8-6-27(7-9-29)24-39-22-23-41(35(25-39)36(42)40-20-18-32(38)19-21-40)46(43,44)34-16-14-33(15-17-34)45-26-28-4-2-1-3-5-28/h6-17,28,32,35H,1-5,18-26,38H2/t35-/m1/s1
InChIKeyHFEBTGZLLONIME-PGUFJCEWSA-N
XLogP5.79
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.30
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone
CID 138665016
(4-amino-3,3-difluoropiperidin-1-yl)-[4-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
CID 138634965
[(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
CID 138665506
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
[(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
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
(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
CID 138634821
(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(S)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
CID 138665253
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
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 138634843
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
methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 138666030

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone (CID 138665233) is (4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone is NC1CCN(C(=O)[C@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone?
The InChIKey is HFEBTGZLLONIME-PGUFJCEWSA-N. The full InChI is InChI=1S/C36H45ClN4O4S/c37-31-12-10-30(11-13-31)29-8-6-27(7-9-29)24-39-22-23-41(35(25-39)36(42)40-20-18-32(38)19-21-40)46(43,44)34-16-14-33(15-17-34)45-26-28-4-2-1-3-5-28/h6-17,28,32,35H,1-5,18-26,38H2/t35-/m1/s1.
What are the key properties of (4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone?
(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone has a molecular weight of 665.30 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone is sourced from PubChem (CID 138665233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).