N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide

C20H22N8O4S — CID 25170203

IUPACN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide
SMILESCNCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C20H22N8O4S/c1-22-7-9-25(2)18-5-4-17(28(29)30)11-20(18)33(31,32)26(3)23-13-16-14-24-27-8-6-15(12-21)10-19(16)27/h4-6,8,10-11,13-14,22H,7,9H2,1-3H3/b23-13+
InChIKeyOCKIBXWFWFCVNS-YDZHTSKRSA-N
MW470.52 g/mol
LogP1.42
Rot. Bonds9

About N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide

N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide (PubChem CID 25170203) has the molecular formula C20H22N8O4S and a molecular weight of 470.52 g/mol. Its IUPAC name is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide
PubChem CID25170203
Molecular FormulaC20H22N8O4S
Molecular Weight470.52 g/mol
Exact Mass470.15
IUPAC NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide
SMILESCNCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C20H22N8O4S/c1-22-7-9-25(2)18-5-4-17(28(29)30)11-20(18)33(31,32)26(3)23-13-16-14-24-27-8-6-15(12-21)10-19(16)27/h4-6,8,10-11,13-14,22H,7,9H2,1-3H3/b23-13+
InChIKeyOCKIBXWFWFCVNS-YDZHTSKRSA-N
XLogP1.42
TPSA149.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Related Compounds

N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 25172062
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 25172477
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 25172661
2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide
CID 57397253
N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
CID 25169784
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-fluoro-N-methyl-5-nitrobenzenesulfonamide
CID 25170003
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide
CID 25170004
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-nitrobenzenesulfonamide
CID 25170005
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-methyl-5-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 25170410
N,2-dimethyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide
CID 25171641
N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
CID 25171642
N-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 25171857

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide (CID 25170203) is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide is CNCCN(C)c1ccc([N+](=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-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide?
The InChIKey is OCKIBXWFWFCVNS-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H22N8O4S/c1-22-7-9-25(2)18-5-4-17(28(29)30)11-20(18)33(31,32)26(3)23-13-16-14-24-27-8-6-15(12-21)10-19(16)27/h4-6,8,10-11,13-14,22H,7,9H2,1-3H3/b23-13+.
What are the key properties of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide?
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide has a molecular weight of 470.52 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 25170203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).