[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

C30H34ClN3O3S — CID 68795171

IUPAC[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4cccc(Cl)c4)CC[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C30H34ClN3O3S/c1-22-11-12-23(2)29(19-22)32-15-17-33(18-16-32)30(35)28-21-34(14-13-27(28)24-7-4-3-5-8-24)38(36,37)26-10-6-9-25(31)20-26/h3-12,19-20,27-28H,13-18,21H2,1-2H3/t27-,28+/m0/s1
InChIKeyZUDVRAXCKIHBFN-WUFINQPMSA-N
MW552.14 g/mol
LogP5.10
Rot. Bonds5

About [(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 68795171) has the molecular formula C30H34ClN3O3S and a molecular weight of 552.14 g/mol. Its IUPAC name is [(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID68795171
Molecular FormulaC30H34ClN3O3S
Molecular Weight552.14 g/mol
Exact Mass551.20
IUPAC Name[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4cccc(Cl)c4)CC[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C30H34ClN3O3S/c1-22-11-12-23(2)29(19-22)32-15-17-33(18-16-32)30(35)28-21-34(14-13-27(28)24-7-4-3-5-8-24)38(36,37)26-10-6-9-25(31)20-26/h3-12,19-20,27-28H,13-18,21H2,1-2H3/t27-,28+/m0/s1
InChIKeyZUDVRAXCKIHBFN-WUFINQPMSA-N
XLogP5.10
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.14
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666152
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
CID 59666153
(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid
CID 123443778
[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185064
[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
CID 25187576
[4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185336
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 143257575
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
CID 25188392
[1-(benzenesulfonyl)-3-cyclohexylimidazolidin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68719992
(3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid
CID 123903127
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 2210340

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (CID 68795171) is [(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4cccc(Cl)c4)CC[C@H]3c3ccccc3)CC2)c1.
What is the InChIKey of [(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is ZUDVRAXCKIHBFN-WUFINQPMSA-N. The full InChI is InChI=1S/C30H34ClN3O3S/c1-22-11-12-23(2)29(19-22)32-15-17-33(18-16-32)30(35)28-21-34(14-13-27(28)24-7-4-3-5-8-24)38(36,37)26-10-6-9-25(31)20-26/h3-12,19-20,27-28H,13-18,21H2,1-2H3/t27-,28+/m0/s1.
What are the key properties of [(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 552.14 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 68795171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).