(1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C21H29ClN2O3S — CID 7305240

IUPAC(1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(N2CCN(S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)CC2)cc1Cl
InChIInChI=1S/C21H29ClN2O3S/c1-15-4-5-17(13-18(15)22)23-8-10-24(11-9-23)28(26,27)14-21-7-6-16(12-19(21)25)20(21,2)3/h4-5,13,16H,6-12,14H2,1-3H3/t16-,21-/m1/s1
InChIKeyIQDOZLCPRLZJSR-IIBYNOLFSA-N
MW424.99 g/mol
LogP3.50
Rot. Bonds4

About (1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 7305240) has the molecular formula C21H29ClN2O3S and a molecular weight of 424.99 g/mol. Its IUPAC name is (1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID7305240
Molecular FormulaC21H29ClN2O3S
Molecular Weight424.99 g/mol
Exact Mass424.16
IUPAC Name(1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(N2CCN(S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)CC2)cc1Cl
InChIInChI=1S/C21H29ClN2O3S/c1-15-4-5-17(13-18(15)22)23-8-10-24(11-9-23)28(26,27)14-21-7-6-16(12-19(21)25)20(21,2)3/h4-5,13,16H,6-12,14H2,1-3H3/t16-,21-/m1/s1
InChIKeyIQDOZLCPRLZJSR-IIBYNOLFSA-N
XLogP3.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.99
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-[[4-(2-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 25090971
(1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7312449
1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 2989050
(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 1276140
N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430836
1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 55508410
(1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 98269632
7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3149640
(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 859959
(1S,4R)-1-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 44570341
7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 55508407
(1S,4S)-1-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 23351881

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 7305240) is (1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is Cc1ccc(N2CCN(S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)CC2)cc1Cl.
What is the InChIKey of (1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is IQDOZLCPRLZJSR-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H29ClN2O3S/c1-15-4-5-17(13-18(15)22)23-8-10-24(11-9-23)28(26,27)14-21-7-6-16(12-19(21)25)20(21,2)3/h4-5,13,16H,6-12,14H2,1-3H3/t16-,21-/m1/s1.
What are the key properties of (1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 424.99 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 7305240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).