N-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

C27H23FN4O6S — CID 121250494

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2nc(-c3ccc(F)c4c3OCO4)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)c(C)c1
InChIInChI=1S/C27H23FN4O6S/c1-14-11-15(2)23(16(3)12-14)38-27-18(26(33)32-39(34,35)22-6-4-5-21(29)31-22)8-10-20(30-27)17-7-9-19(28)25-24(17)36-13-37-25/h4-12H,13H2,1-3H3,(H2,29,31)(H,32,33)
InChIKeyGFJFXJNAVMENMQ-UHFFFAOYSA-N
MW550.57 g/mol
LogP4.43
Rot. Bonds6

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (PubChem CID 121250494) has the molecular formula C27H23FN4O6S and a molecular weight of 550.57 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
PubChem CID121250494
Molecular FormulaC27H23FN4O6S
Molecular Weight550.57 g/mol
Exact Mass550.13
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2nc(-c3ccc(F)c4c3OCO4)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)c(C)c1
InChIInChI=1S/C27H23FN4O6S/c1-14-11-15(2)23(16(3)12-14)38-27-18(26(33)32-39(34,35)22-6-4-5-21(29)31-22)8-10-20(30-27)17-7-9-19(28)25-24(17)36-13-37-25/h4-12H,13H2,1-3H3,(H2,29,31)(H,32,33)
InChIKeyGFJFXJNAVMENMQ-UHFFFAOYSA-N
XLogP4.43
TPSA142.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (CID 121250494) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is Cc1cc(C)c(Oc2nc(-c3ccc(F)c4c3OCO4)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)c(C)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The InChIKey is GFJFXJNAVMENMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O6S/c1-14-11-15(2)23(16(3)12-14)38-27-18(26(33)32-39(34,35)22-6-4-5-21(29)31-22)8-10-20(30-27)17-7-9-19(28)25-24(17)36-13-37-25/h4-12H,13H2,1-3H3,(H2,29,31)(H,32,33).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide has a molecular weight of 550.57 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-(7-fluoro-1,3-benzodioxol-4-yl)-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 121250494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).