[(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone

C35H42ClN3O5S — CID 138665506

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESN[C@H]1CCN(C(=O)[C@@H]2C[C@@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C1
InChIInChI=1S/C35H42ClN3O5S/c36-28-10-6-26(7-11-28)27-8-12-31(13-9-27)44-32-19-21-39(34(22-32)35(40)38-20-18-29(37)23-38)45(41,42)33-16-14-30(15-17-33)43-24-25-4-2-1-3-5-25/h6-17,25,29,32,34H,1-5,18-24,37H2/t29-,32-,34-/m0/s1
InChIKeyCYAUYKUEKUVWFL-NMUBOZGASA-N
MW652.26 g/mol
LogP6.13
Rot. Bonds9

About [(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone (PubChem CID 138665506) has the molecular formula C35H42ClN3O5S and a molecular weight of 652.26 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
PubChem CID138665506
Molecular FormulaC35H42ClN3O5S
Molecular Weight652.26 g/mol
Exact Mass651.25
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESN[C@H]1CCN(C(=O)[C@@H]2C[C@@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C1
InChIInChI=1S/C35H42ClN3O5S/c36-28-10-6-26(7-11-28)27-8-12-31(13-9-27)44-32-19-21-39(34(22-32)35(40)38-20-18-29(37)23-38)45(41,42)33-16-14-30(15-17-33)43-24-25-4-2-1-3-5-25/h6-17,25,29,32,34H,1-5,18-24,37H2/t29-,32-,34-/m0/s1
InChIKeyCYAUYKUEKUVWFL-NMUBOZGASA-N
XLogP6.13
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.26
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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-[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
(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
CID 138665233
methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 138666030
(2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid
CID 138665283
(4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone
CID 138665016
[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone
CID 138664937
(4-amino-3,3-difluoropiperidin-1-yl)-[4-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
CID 138634965
tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate
CID 138664930
[[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 146196657
N-[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135155439
(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
CID 138634821

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone (CID 138665506) is [(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone is N[C@H]1CCN(C(=O)[C@@H]2C[C@@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone?
The InChIKey is CYAUYKUEKUVWFL-NMUBOZGASA-N. The full InChI is InChI=1S/C35H42ClN3O5S/c36-28-10-6-26(7-11-28)27-8-12-31(13-9-27)44-32-19-21-39(34(22-32)35(40)38-20-18-29(37)23-38)45(41,42)33-16-14-30(15-17-33)43-24-25-4-2-1-3-5-25/h6-17,25,29,32,34H,1-5,18-24,37H2/t29-,32-,34-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone?
[(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone has a molecular weight of 652.26 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 138665506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).