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

C19H20N8O4S — CID 134130336

IUPAC2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide
SMILESCN(CCN)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C19H20N8O4S/c1-24(8-6-20)17-4-3-16(27(28)29)10-19(17)32(30,31)25(2)22-12-15-13-23-26-7-5-14(11-21)9-18(15)26/h3-5,7,9-10,12-13H,6,8,20H2,1-2H3/b22-12+
InChIKeyQPTBMDPOZNSWEZ-WSDLNYQXSA-N
MW456.49 g/mol
LogP1.16
Rot. Bonds8

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

2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 134130336) has the molecular formula C19H20N8O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide
PubChem CID134130336
Molecular FormulaC19H20N8O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide
SMILESCN(CCN)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C19H20N8O4S/c1-24(8-6-20)17-4-3-16(27(28)29)10-19(17)32(30,31)25(2)22-12-15-13-23-26-7-5-14(11-21)9-18(15)26/h3-5,7,9-10,12-13H,6,8,20H2,1-2H3/b22-12+
InChIKeyQPTBMDPOZNSWEZ-WSDLNYQXSA-N
XLogP1.16
TPSA163.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 51.16
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-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride
CID 87476625
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide
CID 68502623
N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 68501801
5-cyano-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-fluoro-N-methylbenzenesulfonamide
CID 68500942
N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
CID 25169784
N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 46834968
N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 57391917
N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 57390137
N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide
CID 25172478
N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide
CID 46830642
N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide
CID 75215391
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide
CID 122188260

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide (CID 134130336) is 2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide is CN(CCN)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12.
What is the InChIKey of 2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is QPTBMDPOZNSWEZ-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H20N8O4S/c1-24(8-6-20)17-4-3-16(27(28)29)10-19(17)32(30,31)25(2)22-12-15-13-23-26-7-5-14(11-21)9-18(15)26/h3-5,7,9-10,12-13H,6,8,20H2,1-2H3/b22-12+.
What are the key properties of 2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide?
2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 456.49 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 134130336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).