N-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide

C25H19ClN4O4S — CID 170343185

IUPACN-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2ccc(-c3ccc(Oc4cc(Cl)c(OC5CC5)c(C#N)c4)cc3)cc2n1
InChIInChI=1S/C25H19ClN4O4S/c1-35(31,32)30-24-14-28-22-9-4-16(11-23(22)29-24)15-2-5-18(6-3-15)33-20-10-17(13-27)25(21(26)12-20)34-19-7-8-19/h2-6,9-12,14,19H,7-8H2,1H3,(H,29,30)
InChIKeyBDOKWJINHOFVFU-UHFFFAOYSA-N
MW506.97 g/mol
LogP5.53
Rot. Bonds7

About N-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide

N-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide (PubChem CID 170343185) has the molecular formula C25H19ClN4O4S and a molecular weight of 506.97 g/mol. Its IUPAC name is N-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide
PubChem CID170343185
Molecular FormulaC25H19ClN4O4S
Molecular Weight506.97 g/mol
Exact Mass506.08
IUPAC NameN-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2ccc(-c3ccc(Oc4cc(Cl)c(OC5CC5)c(C#N)c4)cc3)cc2n1
InChIInChI=1S/C25H19ClN4O4S/c1-35(31,32)30-24-14-28-22-9-4-16(11-23(22)29-24)15-2-5-18(6-3-15)33-20-10-17(13-27)25(21(26)12-20)34-19-7-8-19/h2-6,9-12,14,19H,7-8H2,1H3,(H,29,30)
InChIKeyBDOKWJINHOFVFU-UHFFFAOYSA-N
XLogP5.53
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.97
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of N-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide (CID 170343185) is N-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc2ccc(-c3ccc(Oc4cc(Cl)c(OC5CC5)c(C#N)c4)cc3)cc2n1.
What is the InChIKey of N-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is BDOKWJINHOFVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O4S/c1-35(31,32)30-24-14-28-22-9-4-16(11-23(22)29-24)15-2-5-18(6-3-15)33-20-10-17(13-27)25(21(26)12-20)34-19-7-8-19/h2-6,9-12,14,19H,7-8H2,1H3,(H,29,30).
What are the key properties of N-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide?
N-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 506.97 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-(3-chloro-5-cyano-4-cyclopropyloxyphenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 170343185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).