3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile

C14H15N3O3S — CID 103195778

IUPAC3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCCC3C(=O)NCC32)c1
InChIInChI=1S/C14H15N3O3S/c15-8-10-3-1-4-11(7-10)21(19,20)17-6-2-5-12-13(17)9-16-14(12)18/h1,3-4,7,12-13H,2,5-6,9H2,(H,16,18)
InChIKeyNVJQWBIDAAITMS-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.46
Rot. Bonds2

About 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile

3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile (PubChem CID 103195778) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile
PubChem CID103195778
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCCC3C(=O)NCC32)c1
InChIInChI=1S/C14H15N3O3S/c15-8-10-3-1-4-11(7-10)21(19,20)17-6-2-5-12-13(17)9-16-14(12)18/h1,3-4,7,12-13H,2,5-6,9H2,(H,16,18)
InChIKeyNVJQWBIDAAITMS-UHFFFAOYSA-N
XLogP0.46
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197720
1-(4-fluorophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195191
1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194265
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284408
1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194290
1-[(5-bromo-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197733
3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 26947446
1-[(2-chloro-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195192
3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 17490293
2-(3-fluorophenyl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156612065
3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 62898760
3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
CID 95768190

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile?
The IUPAC name of 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile (CID 103195778) is 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile?
The canonical SMILES for 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2CCCC3C(=O)NCC32)c1.
What is the InChIKey of 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile?
The InChIKey is NVJQWBIDAAITMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c15-8-10-3-1-4-11(7-10)21(19,20)17-6-2-5-12-13(17)9-16-14(12)18/h1,3-4,7,12-13H,2,5-6,9H2,(H,16,18).
What are the key properties of 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile?
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile has a molecular weight of 305.36 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 103195778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).