4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile

C15H17ClN2O3S — CID 124734957

IUPAC4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC[C@H]3OCCC[C@H]3C2)c(Cl)c1
InChIInChI=1S/C15H17ClN2O3S/c16-13-8-11(9-17)3-4-15(13)22(19,20)18-6-5-14-12(10-18)2-1-7-21-14/h3-4,8,12,14H,1-2,5-7,10H2/t12-,14+/m0/s1
InChIKeyMVMHJALQGBRWEV-GXTWGEPZSA-N
MW340.83 g/mol
LogP2.40
Rot. Bonds2

About 4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile

4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile (PubChem CID 124734957) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is 4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile
PubChem CID124734957
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC[C@H]3OCCC[C@H]3C2)c(Cl)c1
InChIInChI=1S/C15H17ClN2O3S/c16-13-8-11(9-17)3-4-15(13)22(19,20)18-6-5-14-12(10-18)2-1-7-21-14/h3-4,8,12,14H,1-2,5-7,10H2/t12-,14+/m0/s1
InChIKeyMVMHJALQGBRWEV-GXTWGEPZSA-N
XLogP2.40
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile with MolForge

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Related Compounds

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3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
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3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile
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3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
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4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
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3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 103989320
4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile
CID 103576327
N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide
CID 146211737
3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 128998573
(4aS,8aR)-6-(2-chloro-4-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129350248
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile (CID 124734957) is 4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile is N#Cc1ccc(S(=O)(=O)N2CC[C@H]3OCCC[C@H]3C2)c(Cl)c1.
What is the InChIKey of 4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile?
The InChIKey is MVMHJALQGBRWEV-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c16-13-8-11(9-17)3-4-15(13)22(19,20)18-6-5-14-12(10-18)2-1-7-21-14/h3-4,8,12,14H,1-2,5-7,10H2/t12-,14+/m0/s1.
What are the key properties of 4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile?
4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile has a molecular weight of 340.83 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile is sourced from PubChem (CID 124734957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).