N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide

C23H25N7O4S — CID 25170410

IUPACN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN1CCCCC1)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C23H25N7O4S/c1-18-5-6-21(30(31)32)14-23(18)35(33,34)29(12-11-27-8-3-2-4-9-27)26-17-20-16-25-28-10-7-19(15-24)13-22(20)28/h5-7,10,13-14,16-17H,2-4,8-9,11-12H2,1H3/b26-17+
InChIKeyWITFUOPQWFIRQH-YZSQISJMSA-N
MW495.57 g/mol
LogP2.93
Rot. Bonds8

About N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide

N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide (PubChem CID 25170410) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
PubChem CID25170410
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN1CCCCC1)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C23H25N7O4S/c1-18-5-6-21(30(31)32)14-23(18)35(33,34)29(12-11-27-8-3-2-4-9-27)26-17-20-16-25-28-10-7-19(15-24)13-22(20)28/h5-7,10,13-14,16-17H,2-4,8-9,11-12H2,1H3/b26-17+
InChIKeyWITFUOPQWFIRQH-YZSQISJMSA-N
XLogP2.93
TPSA137.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide (CID 25170410) is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN1CCCCC1)/N=C/c1cnn2ccc(C#N)cc12.
What is the InChIKey of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The InChIKey is WITFUOPQWFIRQH-YZSQISJMSA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-18-5-6-21(30(31)32)14-23(18)35(33,34)29(12-11-27-8-3-2-4-9-27)26-17-20-16-25-28-10-7-19(15-24)13-22(20)28/h5-7,10,13-14,16-17H,2-4,8-9,11-12H2,1H3/b26-17+.
What are the key properties of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide has a molecular weight of 495.57 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 25170410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).