(Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile

C14H10ClN3O2S — CID 21148153

IUPAC(Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESN#C/C(=C/Nc1ccccc1Cl)S(=O)(=O)c1ccccn1
InChIInChI=1S/C14H10ClN3O2S/c15-12-5-1-2-6-13(12)18-10-11(9-16)21(19,20)14-7-3-4-8-17-14/h1-8,10,18H/b11-10-
InChIKeyQAJXSSQETDQNDS-KHPPLWFESA-N
MW319.77 g/mol
LogP2.99
Rot. Bonds4

About (Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile

(Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile (PubChem CID 21148153) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is (Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile
PubChem CID21148153
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Name(Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESN#C/C(=C/Nc1ccccc1Cl)S(=O)(=O)c1ccccn1
InChIInChI=1S/C14H10ClN3O2S/c15-12-5-1-2-6-13(12)18-10-11(9-16)21(19,20)14-7-3-4-8-17-14/h1-8,10,18H/b11-10-
InChIKeyQAJXSSQETDQNDS-KHPPLWFESA-N
XLogP2.99
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 52.99
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 (Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile (CID 21148153) is (Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile is N#C/C(=C/Nc1ccccc1Cl)S(=O)(=O)c1ccccn1.
What is the InChIKey of (Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The InChIKey is QAJXSSQETDQNDS-KHPPLWFESA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c15-12-5-1-2-6-13(12)18-10-11(9-16)21(19,20)14-7-3-4-8-17-14/h1-8,10,18H/b11-10-.
What are the key properties of (Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
(Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile has a molecular weight of 319.77 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 21148153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).