3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile

C18H16N4O2S — CID 25007651

IUPAC3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile
SMILESCNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H16N4O2S/c1-20-12-14-10-18(16-8-5-9-21-17(16)11-19)22(13-14)25(23,24)15-6-3-2-4-7-15/h2-10,13,20H,12H2,1H3
InChIKeyGVPAQTRXWQOIGK-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.38
Rot. Bonds5

About 3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile

3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile (PubChem CID 25007651) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile
PubChem CID25007651
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile
SMILESCNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H16N4O2S/c1-20-12-14-10-18(16-8-5-9-21-17(16)11-19)22(13-14)25(23,24)15-6-3-2-4-7-15/h2-10,13,20H,12H2,1H3
InChIKeyGVPAQTRXWQOIGK-UHFFFAOYSA-N
XLogP2.38
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile (CID 25007651) is 3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile is CNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile?
The InChIKey is GVPAQTRXWQOIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-20-12-14-10-18(16-8-5-9-21-17(16)11-19)22(13-14)25(23,24)15-6-3-2-4-7-15/h2-10,13,20H,12H2,1H3.
What are the key properties of 3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile?
3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 25007651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).