N-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride

C24H29ClN8O4S — CID 87476625

IUPACN-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride
SMILESCN(CCN1CCCCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C\c1cnn2ccc(C#N)cc12.Cl
InChIInChI=1S/C24H28N8O4S.ClH/c1-28(12-13-30-9-4-3-5-10-30)22-7-6-21(32(33)34)15-24(22)37(35,36)29(2)26-17-20-18-27-31-11-8-19(16-25)14-23(20)31;/h6-8,11,14-15,17-18H,3-5,9-10,12-13H2,1-2H3;1H/b26-17-;
InChIKeyIAEXNMMWDJJZFR-SJBLSZAKSA-N
MW561.07 g/mol
LogP3.11
Rot. Bonds9

About N-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride

N-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 87476625) has the molecular formula C24H29ClN8O4S and a molecular weight of 561.07 g/mol. Its IUPAC name is N-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID87476625
Molecular FormulaC24H29ClN8O4S
Molecular Weight561.07 g/mol
Exact Mass560.17
IUPAC NameN-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride
SMILESCN(CCN1CCCCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C\c1cnn2ccc(C#N)cc12.Cl
InChIInChI=1S/C24H28N8O4S.ClH/c1-28(12-13-30-9-4-3-5-10-30)22-7-6-21(32(33)34)15-24(22)37(35,36)29(2)26-17-20-18-27-31-11-8-19(16-25)14-23(20)31;/h6-8,11,14-15,17-18H,3-5,9-10,12-13H2,1-2H3;1H/b26-17-;
InChIKeyIAEXNMMWDJJZFR-SJBLSZAKSA-N
XLogP3.11
TPSA140.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.07
LogP ≤ 53.11
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 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) is N-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride is CN(CCN1CCCCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C\c1cnn2ccc(C#N)cc12.Cl.
What is the InChIKey of N-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is IAEXNMMWDJJZFR-SJBLSZAKSA-N. The full InChI is InChI=1S/C24H28N8O4S.ClH/c1-28(12-13-30-9-4-3-5-10-30)22-7-6-21(32(33)34)15-24(22)37(35,36)29(2)26-17-20-18-27-31-11-8-19(16-25)14-23(20)31;/h6-8,11,14-15,17-18H,3-5,9-10,12-13H2,1-2H3;1H/b26-17-;.
What are the key properties of N-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride?
N-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 561.07 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 87476625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).