N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide

C17H17N5O5S — CID 25172478

IUPACN-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccccc12
InChIInChI=1S/C17H17N5O5S/c1-13-5-6-15(22(24)25)10-17(13)28(26,27)21(8-9-23)19-12-14-11-18-20-7-3-2-4-16(14)20/h2-7,10-12,23H,8-9H2,1H3/b19-12+
InChIKeyXVYVHBQIMOXNAA-XDHOZWIPSA-N
MW403.42 g/mol
LogP1.57
Rot. Bonds7

About N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide

N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide (PubChem CID 25172478) has the molecular formula C17H17N5O5S and a molecular weight of 403.42 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide
PubChem CID25172478
Molecular FormulaC17H17N5O5S
Molecular Weight403.42 g/mol
Exact Mass403.10
IUPAC NameN-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccccc12
InChIInChI=1S/C17H17N5O5S/c1-13-5-6-15(22(24)25)10-17(13)28(26,27)21(8-9-23)19-12-14-11-18-20-7-3-2-4-16(14)20/h2-7,10-12,23H,8-9H2,1H3/b19-12+
InChIKeyXVYVHBQIMOXNAA-XDHOZWIPSA-N
XLogP1.57
TPSA130.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide (CID 25172478) is N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccccc12.
What is the InChIKey of N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide?
The InChIKey is XVYVHBQIMOXNAA-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H17N5O5S/c1-13-5-6-15(22(24)25)10-17(13)28(26,27)21(8-9-23)19-12-14-11-18-20-7-3-2-4-16(14)20/h2-7,10-12,23H,8-9H2,1H3/b19-12+.
What are the key properties of N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide?
N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide has a molecular weight of 403.42 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide is sourced from PubChem (CID 25172478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).