N-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide

C19H20N6O2S — CID 58407646

IUPACN-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide
SMILES[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(NS(=O)(=O)CCC)c2c1
InChIInChI=1S/C19H20N6O2S/c1-5-8-28(26,27)25-19-14-9-13(6-7-16(14)23-24-19)17-15(10-20)11(2)22-12(3)18(17)21-4/h6-7,9,17,22H,5,8H2,1-3H3,(H2,23,24,25)
InChIKeyADYSKMKCXMLIIZ-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.35
Rot. Bonds5

About N-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide

N-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide (PubChem CID 58407646) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide
PubChem CID58407646
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC NameN-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide
SMILES[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(NS(=O)(=O)CCC)c2c1
InChIInChI=1S/C19H20N6O2S/c1-5-8-28(26,27)25-19-14-9-13(6-7-16(14)23-24-19)17-15(10-20)11(2)22-12(3)18(17)21-4/h6-7,9,17,22H,5,8H2,1-3H3,(H2,23,24,25)
InChIKeyADYSKMKCXMLIIZ-UHFFFAOYSA-N
XLogP3.35
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide?
The IUPAC name of N-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide (CID 58407646) is N-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide?
The canonical SMILES for N-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide is [C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(NS(=O)(=O)CCC)c2c1.
What is the InChIKey of N-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide?
The InChIKey is ADYSKMKCXMLIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-5-8-28(26,27)25-19-14-9-13(6-7-16(14)23-24-19)17-15(10-20)11(2)22-12(3)18(17)21-4/h6-7,9,17,22H,5,8H2,1-3H3,(H2,23,24,25).
What are the key properties of N-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide?
N-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide has a molecular weight of 396.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 58407646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).