5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one

C16H21N3O3S — CID 11933540

IUPAC5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CC[C@H]4CCCC[C@@H]4C3)cc2[nH]1
InChIInChI=1S/C16H21N3O3S/c20-16-17-14-6-5-13(9-15(14)18-16)23(21,22)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2,(H2,17,18,20)/t11-,12-/m1/s1
InChIKeyJGXIBAAEKKBMRH-VXGBXAGGSA-N
MW335.43 g/mol
LogP2.06
Rot. Bonds2

About 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one

5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 11933540) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID11933540
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CC[C@H]4CCCC[C@@H]4C3)cc2[nH]1
InChIInChI=1S/C16H21N3O3S/c20-16-17-14-6-5-13(9-15(14)18-16)23(21,22)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2,(H2,17,18,20)/t11-,12-/m1/s1
InChIKeyJGXIBAAEKKBMRH-VXGBXAGGSA-N
XLogP2.06
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43404978
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CID 8778115
4-(3-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 139013801
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926600
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)pyridin-2-amine
CID 62147207
2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65482385
5-(2-ethylpyrrolidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 110604707
5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 31316655
5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129337331
N-cycloheptyl-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 8777926
5-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 110871668

Frequently Asked Questions

What is the IUPAC name of 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one (CID 11933540) is 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(S(=O)(=O)N3CC[C@H]4CCCC[C@@H]4C3)cc2[nH]1.
What is the InChIKey of 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is JGXIBAAEKKBMRH-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21N3O3S/c20-16-17-14-6-5-13(9-15(14)18-16)23(21,22)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2,(H2,17,18,20)/t11-,12-/m1/s1.
What are the key properties of 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 335.43 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 11933540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).