N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide

C23H26N8O5S — CID 68502623

IUPACN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide
SMILESCN(CCN1CCOCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C23H26N8O5S/c1-27(7-8-29-9-11-36-12-10-29)21-4-3-20(31(32)33)14-23(21)37(34,35)28(2)25-16-19-17-26-30-6-5-18(15-24)13-22(19)30/h3-6,13-14,16-17H,7-12H2,1-2H3/b25-16+
InChIKeyPJBLMNWKWHJQJT-PCLIKHOPSA-N
MW526.58 g/mol
LogP1.54
Rot. Bonds9

About N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide

N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide (PubChem CID 68502623) has the molecular formula C23H26N8O5S and a molecular weight of 526.58 g/mol. Its IUPAC name is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide
PubChem CID68502623
Molecular FormulaC23H26N8O5S
Molecular Weight526.58 g/mol
Exact Mass526.17
IUPAC NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide
SMILESCN(CCN1CCOCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C23H26N8O5S/c1-27(7-8-29-9-11-36-12-10-29)21-4-3-20(31(32)33)14-23(21)37(34,35)28(2)25-16-19-17-26-30-6-5-18(15-24)13-22(19)30/h3-6,13-14,16-17H,7-12H2,1-2H3/b25-16+
InChIKeyPJBLMNWKWHJQJT-PCLIKHOPSA-N
XLogP1.54
TPSA149.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide (CID 68502623) is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide is CN(CCN1CCOCC1)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-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide?
The InChIKey is PJBLMNWKWHJQJT-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H26N8O5S/c1-27(7-8-29-9-11-36-12-10-29)21-4-3-20(31(32)33)14-23(21)37(34,35)28(2)25-16-19-17-26-30-6-5-18(15-24)13-22(19)30/h3-6,13-14,16-17H,7-12H2,1-2H3/b25-16+.
What are the key properties of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide?
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide has a molecular weight of 526.58 g/mol, XLogP of 1.54, 9 rotatable bonds, 0 hydrogen bond donors, and 11 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-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 68502623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).