N-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide

C31H32FN3O5S — CID 121252287

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide
SMILESCc1cc(C)c(Oc2cc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)c(C)c1
InChIInChI=1S/C31H32FN3O5S/c1-18(2)17-39-25-14-23(13-24(32)16-25)22-9-10-26(27(15-22)40-30-20(4)11-19(3)12-21(30)5)31(36)35-41(37,38)29-8-6-7-28(33)34-29/h6-16,18H,17H2,1-5H3,(H2,33,34)(H,35,36)
InChIKeyMHNJXHQVBALCKZ-UHFFFAOYSA-N
MW577.68 g/mol
LogP6.34
Rot. Bonds9

About N-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide

N-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide (PubChem CID 121252287) has the molecular formula C31H32FN3O5S and a molecular weight of 577.68 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide
PubChem CID121252287
Molecular FormulaC31H32FN3O5S
Molecular Weight577.68 g/mol
Exact Mass577.20
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide
SMILESCc1cc(C)c(Oc2cc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)c(C)c1
InChIInChI=1S/C31H32FN3O5S/c1-18(2)17-39-25-14-23(13-24(32)16-25)22-9-10-26(27(15-22)40-30-20(4)11-19(3)12-21(30)5)31(36)35-41(37,38)29-8-6-7-28(33)34-29/h6-16,18H,17H2,1-5H3,(H2,33,34)(H,35,36)
InChIKeyMHNJXHQVBALCKZ-UHFFFAOYSA-N
XLogP6.34
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide (CID 121252287) is N-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide is Cc1cc(C)c(Oc2cc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)c(C)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide?
The InChIKey is MHNJXHQVBALCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O5S/c1-18(2)17-39-25-14-23(13-24(32)16-25)22-9-10-26(27(15-22)40-30-20(4)11-19(3)12-21(30)5)31(36)35-41(37,38)29-8-6-7-28(33)34-29/h6-16,18H,17H2,1-5H3,(H2,33,34)(H,35,36).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide has a molecular weight of 577.68 g/mol, XLogP of 6.34, 9 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]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)benzamide is sourced from PubChem (CID 121252287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).