2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile

C19H18N4O3S — CID 154219708

IUPAC2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)N1Cc2cnccc2C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18N4O3S/c1-22(2)12-14(10-20)18(24)23-13-15-11-21-9-8-17(15)19(23)27(25,26)16-6-4-3-5-7-16/h3-9,11-12,19H,13H2,1-2H3
InChIKeyRVLQGHOFKJFEHA-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.87
Rot. Bonds4

About 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile

2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile (PubChem CID 154219708) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
PubChem CID154219708
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)N1Cc2cnccc2C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18N4O3S/c1-22(2)12-14(10-20)18(24)23-13-15-11-21-9-8-17(15)19(23)27(25,26)16-6-4-3-5-7-16/h3-9,11-12,19H,13H2,1-2H3
InChIKeyRVLQGHOFKJFEHA-UHFFFAOYSA-N
XLogP1.87
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile (CID 154219708) is 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile is CN(C)C=C(C#N)C(=O)N1Cc2cnccc2C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is RVLQGHOFKJFEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-22(2)12-14(10-20)18(24)23-13-15-11-21-9-8-17(15)19(23)27(25,26)16-6-4-3-5-7-16/h3-9,11-12,19H,13H2,1-2H3.
What are the key properties of 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 382.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 154219708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).