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

C35H33FN2O5S2 — CID 10197046

IUPAC4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide
SMILESCC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C35H33FN2O5S2/c1-23(38(34(39)24-11-13-29(36)14-12-24)30-15-17-31(18-16-30)44(4,40)41)25-8-6-9-26(20-25)32-22-28(35(2,3)45(5,42)43)21-27-10-7-19-37-33(27)32/h6-23H,1-5H3
InChIKeyKNVLHSLMSJUURQ-UHFFFAOYSA-N
MW644.79 g/mol
LogP7.13
Rot. Bonds8

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

4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide (PubChem CID 10197046) has the molecular formula C35H33FN2O5S2 and a molecular weight of 644.79 g/mol. Its IUPAC name is 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide
PubChem CID10197046
Molecular FormulaC35H33FN2O5S2
Molecular Weight644.79 g/mol
Exact Mass644.18
IUPAC Name4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide
SMILESCC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C35H33FN2O5S2/c1-23(38(34(39)24-11-13-29(36)14-12-24)30-15-17-31(18-16-30)44(4,40)41)25-8-6-9-26(20-25)32-22-28(35(2,3)45(5,42)43)21-27-10-7-19-37-33(27)32/h6-23H,1-5H3
InChIKeyKNVLHSLMSJUURQ-UHFFFAOYSA-N
XLogP7.13
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide (CID 10197046) is 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide is CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide?
The InChIKey is KNVLHSLMSJUURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O5S2/c1-23(38(34(39)24-11-13-29(36)14-12-24)30-15-17-31(18-16-30)44(4,40)41)25-8-6-9-26(20-25)32-22-28(35(2,3)45(5,42)43)21-27-10-7-19-37-33(27)32/h6-23H,1-5H3.
What are the key properties of 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide?
4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide has a molecular weight of 644.79 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 10197046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).