(E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile

C12H15N3O2S — CID 2819486

IUPAC(E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile
SMILESCC(C)(C)S(=O)(=O)/C(C#N)=C/Nc1ccccn1
InChIInChI=1S/C12H15N3O2S/c1-12(2,3)18(16,17)10(8-13)9-15-11-6-4-5-7-14-11/h4-7,9H,1-3H3,(H,14,15)/b10-9+
InChIKeyDMZROMKHBDZRMS-MDZDMXLPSA-N
MW265.34 g/mol
LogP2.07
Rot. Bonds3

About (E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile

(E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile (PubChem CID 2819486) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is (E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile
PubChem CID2819486
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name(E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile
SMILESCC(C)(C)S(=O)(=O)/C(C#N)=C/Nc1ccccn1
InChIInChI=1S/C12H15N3O2S/c1-12(2,3)18(16,17)10(8-13)9-15-11-6-4-5-7-14-11/h4-7,9H,1-3H3,(H,14,15)/b10-9+
InChIKeyDMZROMKHBDZRMS-MDZDMXLPSA-N
XLogP2.07
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile (CID 2819486) is (E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile is CC(C)(C)S(=O)(=O)/C(C#N)=C/Nc1ccccn1.
What is the InChIKey of (E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile?
The InChIKey is DMZROMKHBDZRMS-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-12(2,3)18(16,17)10(8-13)9-15-11-6-4-5-7-14-11/h4-7,9H,1-3H3,(H,14,15)/b10-9+.
What are the key properties of (E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile?
(E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile has a molecular weight of 265.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-tert-butylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 2819486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).