N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide

C17H17N5O4S — CID 25171642

IUPACN,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
SMILESCc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIInChI=1S/C17H17N5O4S/c1-12-6-7-21-16(8-12)14(11-19-21)10-18-20(3)27(25,26)17-9-15(22(23)24)5-4-13(17)2/h4-11H,1-3H3/b18-10+
InChIKeyAVJXCEQSSOGOQN-VCHYOVAHSA-N
MW387.42 g/mol
LogP2.51
Rot. Bonds5

About N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide

N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide (PubChem CID 25171642) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
PubChem CID25171642
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC NameN,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
SMILESCc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIInChI=1S/C17H17N5O4S/c1-12-6-7-21-16(8-12)14(11-19-21)10-18-20(3)27(25,26)17-9-15(22(23)24)5-4-13(17)2/h4-11H,1-3H3/b18-10+
InChIKeyAVJXCEQSSOGOQN-VCHYOVAHSA-N
XLogP2.51
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide
CID 2931040
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-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
CID 122188271
N-[(E)-(5-cyanopyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 122188275
3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 25170000
2-((2-Methyl-5-nitrophenyl)sulfonyl)-1-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 16032932
1-(2-Fluorophenyl)-2-((2-methyl-5-nitrophenyl)sulfonyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 16032945
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

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide?
The IUPAC name of N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide (CID 25171642) is N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide?
The canonical SMILES for N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide is Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1.
What is the InChIKey of N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide?
The InChIKey is AVJXCEQSSOGOQN-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-12-6-7-21-16(8-12)14(11-19-21)10-18-20(3)27(25,26)17-9-15(22(23)24)5-4-13(17)2/h4-11H,1-3H3/b18-10+.
What are the key properties of N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide?
N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide has a molecular weight of 387.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 25171642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).