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

C30H32N2O5S2 — CID 10289786

IUPACN-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N(c1ccc(S(C)(=O)=O)cc1)C(C)c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIInChI=1S/C30H32N2O5S2/c1-20(32(21(2)33)26-12-14-27(15-13-26)38(5,34)35)22-9-7-10-23(17-22)28-19-25(30(3,4)39(6,36)37)18-24-11-8-16-31-29(24)28/h7-20H,1-6H3
InChIKeyOLDNCOKMXZXSQN-UHFFFAOYSA-N
MW564.73 g/mol
LogP5.70
Rot. Bonds7

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

N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide (PubChem CID 10289786) has the molecular formula C30H32N2O5S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide
PubChem CID10289786
Molecular FormulaC30H32N2O5S2
Molecular Weight564.73 g/mol
Exact Mass564.18
IUPAC NameN-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N(c1ccc(S(C)(=O)=O)cc1)C(C)c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIInChI=1S/C30H32N2O5S2/c1-20(32(21(2)33)26-12-14-27(15-13-26)38(5,34)35)22-9-7-10-23(17-22)28-19-25(30(3,4)39(6,36)37)18-24-11-8-16-31-29(24)28/h7-20H,1-6H3
InChIKeyOLDNCOKMXZXSQN-UHFFFAOYSA-N
XLogP5.70
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5s)-5-Methyl-1-(Quinolin-4-Ylmethyl)-3-{4-[(Trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-Dione
CID 10008365
N-{3-[6-(Cyano-dimethyl-methyl)-quinolin-8-yl]-benzyl}-N-(4-methanesulfonyl-phenyl)-benzamide
CID 10128917
N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)cyclopropanecarboxamide
CID 10129145
2-Methyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-ol
CID 10144464
8-(3-(2-Fluoro-2-(methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10145470
1-((3-(6-(2-Cyanopropan-2-yl)quinolin-8-yl)phenyl)methyl)-3-isopropyl-1-(4-(methylsulfonyl)phenyl)urea
CID 10152836
N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)nicotinamide
CID 10153372
Isopropyl (3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)methyl(4-(methylsulfonyl)phenyl)carbamate
CID 10196396
2-(8-(3-(((4-Fluorobenzyl)(4-(methylsulfonyl)phenyl)amino)methyl)phenyl)quinolin-6-yl)-2-methylpropanenitrile
CID 10196596
1-((2-Fluoro-5-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)methyl)-3-isopropyl-1-(4-(methylsulfonyl)phenyl)urea
CID 10196916
4-fluoro-N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)benzamide
CID 10197046
3-Fluoro-2-methyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-ol
CID 10210431

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide (CID 10289786) is N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide is CC(=O)N(c1ccc(S(C)(=O)=O)cc1)C(C)c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide?
The InChIKey is OLDNCOKMXZXSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5S2/c1-20(32(21(2)33)26-12-14-27(15-13-26)38(5,34)35)22-9-7-10-23(17-22)28-19-25(30(3,4)39(6,36)37)18-24-11-8-16-31-29(24)28/h7-20H,1-6H3.
What are the key properties of N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide?
N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide has a molecular weight of 564.73 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 10289786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).