N-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide

C29H23FN4O3S — CID 23075736

IUPACN-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncc(-c3ccc(-c4ccccc4)c(F)c3)nc2OCc2cccnc2)cc1
InChIInChI=1S/C29H23FN4O3S/c1-20-9-12-24(13-10-20)38(35,36)34-28-29(37-19-21-6-5-15-31-17-21)33-27(18-32-28)23-11-14-25(26(30)16-23)22-7-3-2-4-8-22/h2-18H,19H2,1H3,(H,32,34)
InChIKeyXURKGDVZBWQMMT-UHFFFAOYSA-N
MW526.59 g/mol
LogP6.03
Rot. Bonds8

About N-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide

N-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 23075736) has the molecular formula C29H23FN4O3S and a molecular weight of 526.59 g/mol. Its IUPAC name is N-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
PubChem CID23075736
Molecular FormulaC29H23FN4O3S
Molecular Weight526.59 g/mol
Exact Mass526.15
IUPAC NameN-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncc(-c3ccc(-c4ccccc4)c(F)c3)nc2OCc2cccnc2)cc1
InChIInChI=1S/C29H23FN4O3S/c1-20-9-12-24(13-10-20)38(35,36)34-28-29(37-19-21-6-5-15-31-17-21)33-27(18-32-28)23-11-14-25(26(30)16-23)22-7-3-2-4-8-22/h2-18H,19H2,1H3,(H,32,34)
InChIKeyXURKGDVZBWQMMT-UHFFFAOYSA-N
XLogP6.03
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide (CID 23075736) is N-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ncc(-c3ccc(-c4ccccc4)c(F)c3)nc2OCc2cccnc2)cc1.
What is the InChIKey of N-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is XURKGDVZBWQMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O3S/c1-20-9-12-24(13-10-20)38(35,36)34-28-29(37-19-21-6-5-15-31-17-21)33-27(18-32-28)23-11-14-25(26(30)16-23)22-7-3-2-4-8-22/h2-18H,19H2,1H3,(H,32,34).
What are the key properties of N-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide?
N-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 526.59 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluoro-4-phenylphenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23075736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).