N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide

C14H11ClN6O4S — CID 122188252

IUPACN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN6O4S/c1-19(26(24,25)12-4-2-3-11(7-12)21(22)23)16-8-10-9-17-20-6-5-13(15)18-14(10)20/h2-9H,1H3/b16-8+
InChIKeyMMJRDYPVGDJVNB-LZYBPNLTSA-N
MW394.80 g/mol
LogP1.95
Rot. Bonds5

About N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide

N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 122188252) has the molecular formula C14H11ClN6O4S and a molecular weight of 394.80 g/mol. Its IUPAC name is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID122188252
Molecular FormulaC14H11ClN6O4S
Molecular Weight394.80 g/mol
Exact Mass394.03
IUPAC NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN6O4S/c1-19(26(24,25)12-4-2-3-11(7-12)21(22)23)16-8-10-9-17-20-6-5-13(15)18-14(10)20/h2-9H,1H3/b16-8+
InChIKeyMMJRDYPVGDJVNB-LZYBPNLTSA-N
XLogP1.95
TPSA123.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.80
LogP ≤ 51.95
H-Bond Donors ≤ 50
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-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide (CID 122188252) is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide is CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is MMJRDYPVGDJVNB-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11ClN6O4S/c1-19(26(24,25)12-4-2-3-11(7-12)21(22)23)16-8-10-9-17-20-6-5-13(15)18-14(10)20/h2-9H,1H3/b16-8+.
What are the key properties of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide?
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 394.80 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 122188252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).