N-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide

C23H18ClFN4O3S — CID 23076055

IUPACN-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncc(-c3ccc(F)c(Cl)c3)nc2OCc2cccnc2)cc1
InChIInChI=1S/C23H18ClFN4O3S/c1-15-4-7-18(8-5-15)33(30,31)29-22-23(32-14-16-3-2-10-26-12-16)28-21(13-27-22)17-6-9-20(25)19(24)11-17/h2-13H,14H2,1H3,(H,27,29)
InChIKeyRCGOPSBBWPPSDV-UHFFFAOYSA-N
MW484.94 g/mol
LogP5.02
Rot. Bonds7

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

N-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 23076055) has the molecular formula C23H18ClFN4O3S and a molecular weight of 484.94 g/mol. Its IUPAC name is N-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
PubChem CID23076055
Molecular FormulaC23H18ClFN4O3S
Molecular Weight484.94 g/mol
Exact Mass484.08
IUPAC NameN-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncc(-c3ccc(F)c(Cl)c3)nc2OCc2cccnc2)cc1
InChIInChI=1S/C23H18ClFN4O3S/c1-15-4-7-18(8-5-15)33(30,31)29-22-23(32-14-16-3-2-10-26-12-16)28-21(13-27-22)17-6-9-20(25)19(24)11-17/h2-13H,14H2,1H3,(H,27,29)
InChIKeyRCGOPSBBWPPSDV-UHFFFAOYSA-N
XLogP5.02
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide (CID 23076055) is N-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ncc(-c3ccc(F)c(Cl)c3)nc2OCc2cccnc2)cc1.
What is the InChIKey of N-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is RCGOPSBBWPPSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3S/c1-15-4-7-18(8-5-15)33(30,31)29-22-23(32-14-16-3-2-10-26-12-16)28-21(13-27-22)17-6-9-20(25)19(24)11-17/h2-13H,14H2,1H3,(H,27,29).
What are the key properties of N-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide?
N-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 484.94 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23076055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).