N,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide

C17H17N5O4S — CID 57391952

IUPACN,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cccc(C)c12
InChIInChI=1S/C17H17N5O4S/c1-12-6-7-15(22(23)24)9-16(12)27(25,26)20(3)18-10-14-11-19-21-8-4-5-13(2)17(14)21/h4-11H,1-3H3/b18-10+
InChIKeyBQNSXVKUGOBQOJ-VCHYOVAHSA-N
MW387.42 g/mol
LogP2.51
Rot. Bonds5

About N,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide

N,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide (PubChem CID 57391952) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is N,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
PubChem CID57391952
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC NameN,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cccc(C)c12
InChIInChI=1S/C17H17N5O4S/c1-12-6-7-15(22(23)24)9-16(12)27(25,26)20(3)18-10-14-11-19-21-8-4-5-13(2)17(14)21/h4-11H,1-3H3/b18-10+
InChIKeyBQNSXVKUGOBQOJ-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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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide?
The IUPAC name of N,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide (CID 57391952) is N,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide?
The canonical SMILES for N,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cccc(C)c12.
What is the InChIKey of N,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide?
The InChIKey is BQNSXVKUGOBQOJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-12-6-7-15(22(23)24)9-16(12)27(25,26)20(3)18-10-14-11-19-21-8-4-5-13(2)17(14)21/h4-11H,1-3H3/b18-10+.
What are the key properties of N,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide?
N,2-dimethyl-N-[(E)-(4-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)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 57391952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).