[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone

C30H29ClN4O3S — CID 59666093

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CN(S(=O)(=O)c2cccc3cccnc23)C[C@H]1c1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C30H29ClN4O3S/c31-26-12-4-5-13-27(26)33-16-18-34(19-17-33)30(36)25-21-35(20-24(25)22-8-2-1-3-9-22)39(37,38)28-14-6-10-23-11-7-15-32-29(23)28/h1-15,24-25H,16-21H2/t24-,25+/m0/s1
InChIKeyUUFJTGYZUQZHOQ-LOSJGSFVSA-N
MW561.11 g/mol
LogP4.64
Rot. Bonds5

About [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone

[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone (PubChem CID 59666093) has the molecular formula C30H29ClN4O3S and a molecular weight of 561.11 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone
PubChem CID59666093
Molecular FormulaC30H29ClN4O3S
Molecular Weight561.11 g/mol
Exact Mass560.16
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CN(S(=O)(=O)c2cccc3cccnc23)C[C@H]1c1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C30H29ClN4O3S/c31-26-12-4-5-13-27(26)33-16-18-34(19-17-33)30(36)25-21-35(20-24(25)22-8-2-1-3-9-22)39(37,38)28-14-6-10-23-11-7-15-32-29(23)28/h1-15,24-25H,16-21H2/t24-,25+/m0/s1
InChIKeyUUFJTGYZUQZHOQ-LOSJGSFVSA-N
XLogP4.64
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.11
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-pyridin-2-ylpiperazin-1-yl)-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone
CID 3239277
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone
CID 59666066
[4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone
CID 5308706
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42826014
8-piperidin-1-ylsulfonylquinoline
CID 768759
(4-phenylpiperazin-1-yl)-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)methanone
CID 5309053
[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666152
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-3-yl)methanone
CID 5309633
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 69401701
[1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 69377935
8-(4-pyrrol-1-ylpiperidin-1-yl)sulfonylquinoline
CID 2809715

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone?
The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone (CID 59666093) is [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone is O=C([C@@H]1CN(S(=O)(=O)c2cccc3cccnc23)C[C@H]1c1ccccc1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone?
The InChIKey is UUFJTGYZUQZHOQ-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H29ClN4O3S/c31-26-12-4-5-13-27(26)33-16-18-34(19-17-33)30(36)25-21-35(20-24(25)22-8-2-1-3-9-22)39(37,38)28-14-6-10-23-11-7-15-32-29(23)28/h1-15,24-25H,16-21H2/t24-,25+/m0/s1.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone has a molecular weight of 561.11 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 59666093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).