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

C21H20ClFN4O4S — CID 121251411

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(Cl)n2)c1
InChIInChI=1S/C21H20ClFN4O4S/c1-12(2)11-31-15-9-13(8-14(23)10-15)17-7-6-16(20(22)25-17)21(28)27-32(29,30)19-5-3-4-18(24)26-19/h3-10,12H,11H2,1-2H3,(H2,24,26)(H,27,28)
InChIKeyBLPMKGPBLNFZHN-UHFFFAOYSA-N
MW478.93 g/mol
LogP3.67
Rot. Bonds7

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

N-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 121251411) has the molecular formula C21H20ClFN4O4S and a molecular weight of 478.93 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
PubChem CID121251411
Molecular FormulaC21H20ClFN4O4S
Molecular Weight478.93 g/mol
Exact Mass478.09
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(Cl)n2)c1
InChIInChI=1S/C21H20ClFN4O4S/c1-12(2)11-31-15-9-13(8-14(23)10-15)17-7-6-16(20(22)25-17)21(28)27-32(29,30)19-5-3-4-18(24)26-19/h3-10,12H,11H2,1-2H3,(H2,24,26)(H,27,28)
InChIKeyBLPMKGPBLNFZHN-UHFFFAOYSA-N
XLogP3.67
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 121251411) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(Cl)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is BLPMKGPBLNFZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4S/c1-12(2)11-31-15-9-13(8-14(23)10-15)17-7-6-16(20(22)25-17)21(28)27-32(29,30)19-5-3-4-18(24)26-19/h3-10,12H,11H2,1-2H3,(H2,24,26)(H,27,28).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 478.93 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121251411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).