N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide

C18H17N5O4S2 — CID 25172275

IUPACN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C18H17N5O4S2/c1-13-4-5-16(28(3,24)25)9-18(13)29(26,27)22(2)20-11-15-12-21-23-7-6-14(10-19)8-17(15)23/h4-9,11-12H,1-3H3/b20-11+
InChIKeyXJDOURSPJPXGAZ-RGVLZGJSSA-N
MW431.50 g/mol
LogP1.57
Rot. Bonds5

About N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide

N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide (PubChem CID 25172275) has the molecular formula C18H17N5O4S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide
PubChem CID25172275
Molecular FormulaC18H17N5O4S2
Molecular Weight431.50 g/mol
Exact Mass431.07
IUPAC NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C18H17N5O4S2/c1-13-4-5-16(28(3,24)25)9-18(13)29(26,27)22(2)20-11-15-12-21-23-7-6-14(10-19)8-17(15)23/h4-9,11-12H,1-3H3/b20-11+
InChIKeyXJDOURSPJPXGAZ-RGVLZGJSSA-N
XLogP1.57
TPSA124.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide (CID 25172275) is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide is Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12.
What is the InChIKey of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide?
The InChIKey is XJDOURSPJPXGAZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17N5O4S2/c1-13-4-5-16(28(3,24)25)9-18(13)29(26,27)22(2)20-11-15-12-21-23-7-6-14(10-19)8-17(15)23/h4-9,11-12H,1-3H3/b20-11+.
What are the key properties of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide?
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide has a molecular weight of 431.50 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 25172275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).