1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C21H30FN3O3S — CID 8690232

IUPAC1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H30FN3O3S/c22-19-7-3-4-8-20(19)29(27,28)25-13-11-23(12-14-25)16-21(26)24-10-9-17-5-1-2-6-18(17)15-24/h3-4,7-8,17-18H,1-2,5-6,9-16H2/t17-,18+/m0/s1
InChIKeyRXMKNUWNECMEAV-ZWKOTPCHSA-N
MW423.55 g/mol
LogP2.17
Rot. Bonds4

About 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 8690232) has the molecular formula C21H30FN3O3S and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID8690232
Molecular FormulaC21H30FN3O3S
Molecular Weight423.55 g/mol
Exact Mass423.20
IUPAC Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H30FN3O3S/c22-19-7-3-4-8-20(19)29(27,28)25-13-11-23(12-14-25)16-21(26)24-10-9-17-5-1-2-6-18(17)15-24/h3-4,7-8,17-18H,1-2,5-6,9-16H2/t17-,18+/m0/s1
InChIKeyRXMKNUWNECMEAV-ZWKOTPCHSA-N
XLogP2.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8690224
(4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926572
N-(cyclopentylcarbamoyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8749172
1-(cyclopropylmethyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 61046329
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11931839
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-phenylacetamide
CID 8749460
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-methyl-N-phenylacetamide
CID 40702187
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9017520
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 42913685
1-cyclopentyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 45369149
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8771330

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 8690232) is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is RXMKNUWNECMEAV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H30FN3O3S/c22-19-7-3-4-8-20(19)29(27,28)25-13-11-23(12-14-25)16-21(26)24-10-9-17-5-1-2-6-18(17)15-24/h3-4,7-8,17-18H,1-2,5-6,9-16H2/t17-,18+/m0/s1.
What are the key properties of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 423.55 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 8690232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).