6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine

C31H34N2O4S — CID 145419658

IUPAC6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine
SMILESC=C1C=C(CCCC)N(c2c(OC)cccc2OC)C(C)=C1S(=O)(=O)c1ccc(-c2ccnc(C)c2)cc1
InChIInChI=1S/C31H34N2O4S/c1-7-8-10-26-19-21(2)31(23(4)33(26)30-28(36-5)11-9-12-29(30)37-6)38(34,35)27-15-13-24(14-16-27)25-17-18-32-22(3)20-25/h9,11-20H,2,7-8,10H2,1,3-6H3
InChIKeySCWKLHIDOAKRGD-UHFFFAOYSA-N
MW530.69 g/mol
LogP7.23
Rot. Bonds9

About 6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine

6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine (PubChem CID 145419658) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is 6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine.

Molecular Properties

Compound Name6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine
PubChem CID145419658
Molecular FormulaC31H34N2O4S
Molecular Weight530.69 g/mol
Exact Mass530.22
IUPAC Name6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine
SMILESC=C1C=C(CCCC)N(c2c(OC)cccc2OC)C(C)=C1S(=O)(=O)c1ccc(-c2ccnc(C)c2)cc1
InChIInChI=1S/C31H34N2O4S/c1-7-8-10-26-19-21(2)31(23(4)33(26)30-28(36-5)11-9-12-29(30)37-6)38(34,35)27-15-13-24(14-16-27)25-17-18-32-22(3)20-25/h9,11-20H,2,7-8,10H2,1,3-6H3
InChIKeySCWKLHIDOAKRGD-UHFFFAOYSA-N
XLogP7.23
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine?
The IUPAC name of 6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine (CID 145419658) is 6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine.
What is the SMILES notation for 6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine?
The canonical SMILES for 6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine is C=C1C=C(CCCC)N(c2c(OC)cccc2OC)C(C)=C1S(=O)(=O)c1ccc(-c2ccnc(C)c2)cc1.
What is the InChIKey of 6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine?
The InChIKey is SCWKLHIDOAKRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-7-8-10-26-19-21(2)31(23(4)33(26)30-28(36-5)11-9-12-29(30)37-6)38(34,35)27-15-13-24(14-16-27)25-17-18-32-22(3)20-25/h9,11-20H,2,7-8,10H2,1,3-6H3.
What are the key properties of 6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine?
6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine has a molecular weight of 530.69 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1-(2,6-dimethoxyphenyl)-2-methyl-4-methylidene-3-[4-(2-methyl-4-pyridinyl)phenyl]sulfonylpyridine is sourced from PubChem (CID 145419658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).