N-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide

C35H33ClN2O4S2 — CID 142806060

IUPACN-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide
SMILESCC(c1cc(-c2cc(C(C)(C)S(C)=O)cc3cccnc23)ccc1Cl)N(C(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C35H33ClN2O4S2/c1-23(38(34(39)24-10-7-6-8-11-24)28-14-16-29(17-15-28)44(5,41)42)30-21-25(13-18-32(30)36)31-22-27(35(2,3)43(4)40)20-26-12-9-19-37-33(26)31/h6-23H,1-5H3
InChIKeyBKZZUOLKNFXSIG-UHFFFAOYSA-N
MW645.25 g/mol
LogP7.98
Rot. Bonds8

About N-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide

N-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide (PubChem CID 142806060) has the molecular formula C35H33ClN2O4S2 and a molecular weight of 645.25 g/mol. Its IUPAC name is N-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide
PubChem CID142806060
Molecular FormulaC35H33ClN2O4S2
Molecular Weight645.25 g/mol
Exact Mass644.16
IUPAC NameN-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide
SMILESCC(c1cc(-c2cc(C(C)(C)S(C)=O)cc3cccnc23)ccc1Cl)N(C(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C35H33ClN2O4S2/c1-23(38(34(39)24-10-7-6-8-11-24)28-14-16-29(17-15-28)44(5,41)42)30-21-25(13-18-32(30)36)31-22-27(35(2,3)43(4)40)20-26-12-9-19-37-33(26)31/h6-23H,1-5H3
InChIKeyBKZZUOLKNFXSIG-UHFFFAOYSA-N
XLogP7.98
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.25
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide?
The IUPAC name of N-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide (CID 142806060) is N-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide.
What is the SMILES notation for N-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide?
The canonical SMILES for N-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide is CC(c1cc(-c2cc(C(C)(C)S(C)=O)cc3cccnc23)ccc1Cl)N(C(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide?
The InChIKey is BKZZUOLKNFXSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN2O4S2/c1-23(38(34(39)24-10-7-6-8-11-24)28-14-16-29(17-15-28)44(5,41)42)30-21-25(13-18-32(30)36)31-22-27(35(2,3)43(4)40)20-26-12-9-19-37-33(26)31/h6-23H,1-5H3.
What are the key properties of N-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide?
N-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide has a molecular weight of 645.25 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-5-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]-N-(4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 142806060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).