2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one

C29H36Cl2FNO4S — CID 123876049

IUPAC2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one
SMILESCC1C2CCCCC2C(C)(C)C(=O)N1C1=C(F)C=C(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)CC1Cl
InChIInChI=1S/C29H36Cl2FNO4S/c1-18-22-6-4-5-7-23(22)28(2,3)27(34)33(18)26-24(31)16-19(17-25(26)32)29(12-14-37-15-13-29)38(35,36)21-10-8-20(30)9-11-21/h8-11,17-18,22-24H,4-7,12-16H2,1-3H3
InChIKeyYABROLNZOJDTMU-UHFFFAOYSA-N
MW584.58 g/mol
LogP6.84
Rot. Bonds4

About 2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one

2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one (PubChem CID 123876049) has the molecular formula C29H36Cl2FNO4S and a molecular weight of 584.58 g/mol. Its IUPAC name is 2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one
PubChem CID123876049
Molecular FormulaC29H36Cl2FNO4S
Molecular Weight584.58 g/mol
Exact Mass583.17
IUPAC Name2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one
SMILESCC1C2CCCCC2C(C)(C)C(=O)N1C1=C(F)C=C(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)CC1Cl
InChIInChI=1S/C29H36Cl2FNO4S/c1-18-22-6-4-5-7-23(22)28(2,3)27(34)33(18)26-24(31)16-19(17-25(26)32)29(12-14-37-15-13-29)38(35,36)21-10-8-20(30)9-11-21/h8-11,17-18,22-24H,4-7,12-16H2,1-3H3
InChIKeyYABROLNZOJDTMU-UHFFFAOYSA-N
XLogP6.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one with MolForge

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Related Compounds

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CID 70871898
(3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde
CID 15190792
(10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane
CID 143744194
8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 73295519
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide
CID 123196023
(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 167190868
N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide
CID 97354195
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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one?
The IUPAC name of 2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one (CID 123876049) is 2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one.
What is the SMILES notation for 2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one?
The canonical SMILES for 2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one is CC1C2CCCCC2C(C)(C)C(=O)N1C1=C(F)C=C(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)CC1Cl.
What is the InChIKey of 2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one?
The InChIKey is YABROLNZOJDTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2FNO4S/c1-18-22-6-4-5-7-23(22)28(2,3)27(34)33(18)26-24(31)16-19(17-25(26)32)29(12-14-37-15-13-29)38(35,36)21-10-8-20(30)9-11-21/h8-11,17-18,22-24H,4-7,12-16H2,1-3H3.
What are the key properties of 2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one?
2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one has a molecular weight of 584.58 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one is sourced from PubChem (CID 123876049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).