N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide

C17H14F3N5O4S — CID 25169784

IUPACN,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C(F)(F)F)cc12
InChIInChI=1S/C17H14F3N5O4S/c1-11-3-4-14(25(26)27)8-16(11)30(28,29)23(2)21-9-12-10-22-24-6-5-13(7-15(12)24)17(18,19)20/h3-10H,1-2H3/b21-9+
InChIKeyCZJQJAVLXVNTIN-ZVBGSRNCSA-N
MW441.39 g/mol
LogP3.22
Rot. Bonds5

About N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide

N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide (PubChem CID 25169784) has the molecular formula C17H14F3N5O4S and a molecular weight of 441.39 g/mol. Its IUPAC name is N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
PubChem CID25169784
Molecular FormulaC17H14F3N5O4S
Molecular Weight441.39 g/mol
Exact Mass441.07
IUPAC NameN,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C(F)(F)F)cc12
InChIInChI=1S/C17H14F3N5O4S/c1-11-3-4-14(25(26)27)8-16(11)30(28,29)23(2)21-9-12-10-22-24-6-5-13(7-15(12)24)17(18,19)20/h3-10H,1-2H3/b21-9+
InChIKeyCZJQJAVLXVNTIN-ZVBGSRNCSA-N
XLogP3.22
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.22
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-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide (CID 25169784) is N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C(F)(F)F)cc12.
What is the InChIKey of N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide?
The InChIKey is CZJQJAVLXVNTIN-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H14F3N5O4S/c1-11-3-4-14(25(26)27)8-16(11)30(28,29)23(2)21-9-12-10-22-24-6-5-13(7-15(12)24)17(18,19)20/h3-10H,1-2H3/b21-9+.
What are the key properties of N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide?
N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide has a molecular weight of 441.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 25169784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).