N-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide

C21H20ClFN4O4S — CID 70952673

IUPACN-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide
SMILESCOCN(c1cc(Cl)cnc1C(=O)c1ccnc(N)c1)S(=O)(=O)c1ccc(C)c(CF)c1
InChIInChI=1S/C21H20ClFN4O4S/c1-13-3-4-17(7-15(13)10-23)32(29,30)27(12-31-2)18-9-16(22)11-26-20(18)21(28)14-5-6-25-19(24)8-14/h3-9,11H,10,12H2,1-2H3,(H2,24,25)
InChIKeyIIWMHYFRCJTOCA-UHFFFAOYSA-N
MW478.93 g/mol
LogP3.52
Rot. Bonds8

About N-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide

N-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide (PubChem CID 70952673) has the molecular formula C21H20ClFN4O4S and a molecular weight of 478.93 g/mol. Its IUPAC name is N-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide
PubChem CID70952673
Molecular FormulaC21H20ClFN4O4S
Molecular Weight478.93 g/mol
Exact Mass478.09
IUPAC NameN-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide
SMILESCOCN(c1cc(Cl)cnc1C(=O)c1ccnc(N)c1)S(=O)(=O)c1ccc(C)c(CF)c1
InChIInChI=1S/C21H20ClFN4O4S/c1-13-3-4-17(7-15(13)10-23)32(29,30)27(12-31-2)18-9-16(22)11-26-20(18)21(28)14-5-6-25-19(24)8-14/h3-9,11H,10,12H2,1-2H3,(H2,24,25)
InChIKeyIIWMHYFRCJTOCA-UHFFFAOYSA-N
XLogP3.52
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide (CID 70952673) is N-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide is COCN(c1cc(Cl)cnc1C(=O)c1ccnc(N)c1)S(=O)(=O)c1ccc(C)c(CF)c1.
What is the InChIKey of N-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide?
The InChIKey is IIWMHYFRCJTOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4S/c1-13-3-4-17(7-15(13)10-23)32(29,30)27(12-31-2)18-9-16(22)11-26-20(18)21(28)14-5-6-25-19(24)8-14/h3-9,11H,10,12H2,1-2H3,(H2,24,25).
What are the key properties of N-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide?
N-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide has a molecular weight of 478.93 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminopyridine-4-carbonyl)-5-chloro-3-pyridinyl]-3-(fluoromethyl)-N-(methoxymethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 70952673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).