N-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide

C35H34N2O4S2 — CID 71012606

IUPACN-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide
SMILESCC(c1cccc(-c2cc(C(C)(C)S(C)=O)cc3cccnc23)c1)N(C(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C35H34N2O4S2/c1-24(37(34(38)25-11-7-6-8-12-25)30-16-18-31(19-17-30)43(5,40)41)26-13-9-14-27(21-26)32-23-29(35(2,3)42(4)39)22-28-15-10-20-36-33(28)32/h6-24H,1-5H3
InChIKeySRZMEWAFRCHYEV-UHFFFAOYSA-N
MW610.80 g/mol
LogP7.33
Rot. Bonds8

About N-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide

N-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide (PubChem CID 71012606) has the molecular formula C35H34N2O4S2 and a molecular weight of 610.80 g/mol. Its IUPAC name is N-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide
PubChem CID71012606
Molecular FormulaC35H34N2O4S2
Molecular Weight610.80 g/mol
Exact Mass610.20
IUPAC NameN-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide
SMILESCC(c1cccc(-c2cc(C(C)(C)S(C)=O)cc3cccnc23)c1)N(C(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C35H34N2O4S2/c1-24(37(34(38)25-11-7-6-8-12-25)30-16-18-31(19-17-30)43(5,40)41)26-13-9-14-27(21-26)32-23-29(35(2,3)42(4)39)22-28-15-10-20-36-33(28)32/h6-24H,1-5H3
InChIKeySRZMEWAFRCHYEV-UHFFFAOYSA-N
XLogP7.33
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide?
The IUPAC name of N-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide (CID 71012606) is N-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide.
What is the SMILES notation for N-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide?
The canonical SMILES for N-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide is CC(c1cccc(-c2cc(C(C)(C)S(C)=O)cc3cccnc23)c1)N(C(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide?
The InChIKey is SRZMEWAFRCHYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O4S2/c1-24(37(34(38)25-11-7-6-8-12-25)30-16-18-31(19-17-30)43(5,40)41)26-13-9-14-27(21-26)32-23-29(35(2,3)42(4)39)22-28-15-10-20-36-33(28)32/h6-24H,1-5H3.
What are the key properties of N-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide?
N-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide has a molecular weight of 610.80 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 71012606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).