3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile

C14H16ClN3O2S — CID 102680913

IUPAC3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N2CC3CCCNC3C2)c1
InChIInChI=1S/C14H16ClN3O2S/c15-12-4-3-10(7-16)6-14(12)21(19,20)18-8-11-2-1-5-17-13(11)9-18/h3-4,6,11,13,17H,1-2,5,8-9H2
InChIKeyCLADGXNTVCUTSA-UHFFFAOYSA-N
MW325.82 g/mol
LogP1.58
Rot. Bonds2

About 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile

3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile (PubChem CID 102680913) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
PubChem CID102680913
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N2CC3CCCNC3C2)c1
InChIInChI=1S/C14H16ClN3O2S/c15-12-4-3-10(7-16)6-14(12)21(19,20)18-8-11-2-1-5-17-13(11)9-18/h3-4,6,11,13,17H,1-2,5,8-9H2
InChIKeyCLADGXNTVCUTSA-UHFFFAOYSA-N
XLogP1.58
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile with MolForge

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Related Compounds

6-(2-chlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681021
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile
CID 102681210
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile
CID 102680906
(4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681185
1-(2,5-dichlorophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714118
4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 103533540
6-(2-bromophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680908
4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
CID 80704039
(4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681242
6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681040
6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680979
1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile?
The IUPAC name of 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile (CID 102680913) is 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile.
What is the SMILES notation for 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile?
The canonical SMILES for 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile is N#Cc1ccc(Cl)c(S(=O)(=O)N2CC3CCCNC3C2)c1.
What is the InChIKey of 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile?
The InChIKey is CLADGXNTVCUTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c15-12-4-3-10(7-16)6-14(12)21(19,20)18-8-11-2-1-5-17-13(11)9-18/h3-4,6,11,13,17H,1-2,5,8-9H2.
What are the key properties of 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile?
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile has a molecular weight of 325.82 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile is sourced from PubChem (CID 102680913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).