4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide

C21H18ClFN4O6S — CID 121251944

IUPAC4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2cc(Cl)c(C(=O)NS(=O)(=O)c3cccc([N+](=O)[O-])n3)cn2)c1
InChIInChI=1S/C21H18ClFN4O6S/c1-12(2)11-33-15-7-13(6-14(23)8-15)18-9-17(22)16(10-24-18)21(28)26-34(31,32)20-5-3-4-19(25-20)27(29)30/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyLBJJJIMEMIIDKZ-UHFFFAOYSA-N
MW508.92 g/mol
LogP4.00
Rot. Bonds8

About 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide

4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide (PubChem CID 121251944) has the molecular formula C21H18ClFN4O6S and a molecular weight of 508.92 g/mol. Its IUPAC name is 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
PubChem CID121251944
Molecular FormulaC21H18ClFN4O6S
Molecular Weight508.92 g/mol
Exact Mass508.06
IUPAC Name4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2cc(Cl)c(C(=O)NS(=O)(=O)c3cccc([N+](=O)[O-])n3)cn2)c1
InChIInChI=1S/C21H18ClFN4O6S/c1-12(2)11-33-15-7-13(6-14(23)8-15)18-9-17(22)16(10-24-18)21(28)26-34(31,32)20-5-3-4-19(25-20)27(29)30/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyLBJJJIMEMIIDKZ-UHFFFAOYSA-N
XLogP4.00
TPSA141.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.92
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?
The IUPAC name of 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide (CID 121251944) is 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?
The canonical SMILES for 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2cc(Cl)c(C(=O)NS(=O)(=O)c3cccc([N+](=O)[O-])n3)cn2)c1.
What is the InChIKey of 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?
The InChIKey is LBJJJIMEMIIDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O6S/c1-12(2)11-33-15-7-13(6-14(23)8-15)18-9-17(22)16(10-24-18)21(28)26-34(31,32)20-5-3-4-19(25-20)27(29)30/h3-10,12H,11H2,1-2H3,(H,26,28).
What are the key properties of 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?
4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide has a molecular weight of 508.92 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 121251944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).