[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone

C37H40ClN3O5S — CID 138664937

IUPAC[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C([C@H]1C[C@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)CCN1S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)N1CCNCC1
InChIInChI=1S/C37H40ClN3O5S/c38-30-11-5-26(6-12-30)27-7-13-32(14-8-27)46-34-17-20-41(36(25-34)37(42)40-21-18-39-19-22-40)47(43,44)35-16-10-28-23-33(15-9-29(28)24-35)45-31-3-1-2-4-31/h5-16,23-24,31,34,36,39H,1-4,17-22,25H2/t34-,36-/m1/s1
InChIKeyPSSXSOYZWQKQDF-QZCRLSDHSA-N
MW674.26 g/mol
LogP6.51
Rot. Bonds8

About [(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone

[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone (PubChem CID 138664937) has the molecular formula C37H40ClN3O5S and a molecular weight of 674.26 g/mol. Its IUPAC name is [(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone
PubChem CID138664937
Molecular FormulaC37H40ClN3O5S
Molecular Weight674.26 g/mol
Exact Mass673.24
IUPAC Name[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C([C@H]1C[C@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)CCN1S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)N1CCNCC1
InChIInChI=1S/C37H40ClN3O5S/c38-30-11-5-26(6-12-30)27-7-13-32(14-8-27)46-34-17-20-41(36(25-34)37(42)40-21-18-39-19-22-40)47(43,44)35-16-10-28-23-33(15-9-29(28)24-35)45-31-3-1-2-4-31/h5-16,23-24,31,34,36,39H,1-4,17-22,25H2/t34-,36-/m1/s1
InChIKeyPSSXSOYZWQKQDF-QZCRLSDHSA-N
XLogP6.51
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.26
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate
CID 138664930
[(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-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665234
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 138665477
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4S)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 138665480
[(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
(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
3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one
CID 142387623
[4-(3,4-difluorophenoxy)piperidin-1-yl]-piperazin-1-ylmethanone
CID 143176326
N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 146196368
methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 138665482

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone (CID 138664937) is [(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone is O=C([C@H]1C[C@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)CCN1S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)N1CCNCC1.
What is the InChIKey of [(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is PSSXSOYZWQKQDF-QZCRLSDHSA-N. The full InChI is InChI=1S/C37H40ClN3O5S/c38-30-11-5-26(6-12-30)27-7-13-32(14-8-27)46-34-17-20-41(36(25-34)37(42)40-21-18-39-19-22-40)47(43,44)35-16-10-28-23-33(15-9-29(28)24-35)45-31-3-1-2-4-31/h5-16,23-24,31,34,36,39H,1-4,17-22,25H2/t34-,36-/m1/s1.
What are the key properties of [(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone?
[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 674.26 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 138664937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).