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

C18H19N5O4S — CID 57395397

IUPACN-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCCc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIInChI=1S/C18H19N5O4S/c1-4-14-7-8-22-17(9-14)15(12-20-22)11-19-21(3)28(26,27)18-10-16(23(24)25)6-5-13(18)2/h5-12H,4H2,1-3H3/b19-11+
InChIKeyLITSNHXHGRYOGH-YBFXNURJSA-N
MW401.45 g/mol
LogP2.77
Rot. Bonds6

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

N-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 57395397) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
PubChem CID57395397
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC NameN-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCCc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIInChI=1S/C18H19N5O4S/c1-4-14-7-8-22-17(9-14)15(12-20-22)11-19-21(3)28(26,27)18-10-16(23(24)25)6-5-13(18)2/h5-12H,4H2,1-3H3/b19-11+
InChIKeyLITSNHXHGRYOGH-YBFXNURJSA-N
XLogP2.77
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.77
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-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (CID 57395397) is N-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is CCc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1.
What is the InChIKey of N-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is LITSNHXHGRYOGH-YBFXNURJSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-4-14-7-8-22-17(9-14)15(12-20-22)11-19-21(3)28(26,27)18-10-16(23(24)25)6-5-13(18)2/h5-12H,4H2,1-3H3/b19-11+.
What are the key properties of N-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
N-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 401.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 57395397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).