8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

C32H33N3O6S3 — CID 10122335

IUPAC8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCn1ccnc1S(=O)(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C32H33N3O6S3/c1-32(2,43(5,38)39)26-20-25-10-7-15-33-30(25)28(21-26)24-9-6-8-22(18-24)19-29(44(40,41)31-34-16-17-35(31)3)23-11-13-27(14-12-23)42(4,36)37/h6-18,20-21,29H,19H2,1-5H3
InChIKeyWXABFCSBLYSUPJ-UHFFFAOYSA-N
MW651.83 g/mol
LogP5.08
Rot. Bonds9

About 8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 10122335) has the molecular formula C32H33N3O6S3 and a molecular weight of 651.83 g/mol. Its IUPAC name is 8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID10122335
Molecular FormulaC32H33N3O6S3
Molecular Weight651.83 g/mol
Exact Mass651.15
IUPAC Name8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCn1ccnc1S(=O)(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C32H33N3O6S3/c1-32(2,43(5,38)39)26-20-25-10-7-15-33-30(25)28(21-26)24-9-6-8-22(18-24)19-29(44(40,41)31-34-16-17-35(31)3)23-11-13-27(14-12-23)42(4,36)37/h6-18,20-21,29H,19H2,1-5H3
InChIKeyWXABFCSBLYSUPJ-UHFFFAOYSA-N
XLogP5.08
TPSA133.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.83
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 10122335) is 8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is Cn1ccnc1S(=O)(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is WXABFCSBLYSUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O6S3/c1-32(2,43(5,38)39)26-20-25-10-7-15-33-30(25)28(21-26)24-9-6-8-22(18-24)19-29(44(40,41)31-34-16-17-35(31)3)23-11-13-27(14-12-23)42(4,36)37/h6-18,20-21,29H,19H2,1-5H3.
What are the key properties of 8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 651.83 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-(1-methylimidazol-2-yl)sulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 10122335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).