2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide

C28H28ClN3O3S — CID 74762772

IUPAC2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide
SMILESCCN(CC)Cc1ccc2nc(-c3cccc(NC(=O)c4ccc(S(C)(=O)=O)cc4Cl)c3)ccc2c1
InChIInChI=1S/C28H28ClN3O3S/c1-4-32(5-2)18-19-9-13-26-21(15-19)10-14-27(31-26)20-7-6-8-22(16-20)30-28(33)24-12-11-23(17-25(24)29)36(3,34)35/h6-17H,4-5,18H2,1-3H3,(H,30,33)
InChIKeyMLTUISBOPQHWDL-UHFFFAOYSA-N
MW522.07 g/mol
LogP6.05
Rot. Bonds8

About 2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide

2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide (PubChem CID 74762772) has the molecular formula C28H28ClN3O3S and a molecular weight of 522.07 g/mol. Its IUPAC name is 2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide
PubChem CID74762772
Molecular FormulaC28H28ClN3O3S
Molecular Weight522.07 g/mol
Exact Mass521.15
IUPAC Name2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide
SMILESCCN(CC)Cc1ccc2nc(-c3cccc(NC(=O)c4ccc(S(C)(=O)=O)cc4Cl)c3)ccc2c1
InChIInChI=1S/C28H28ClN3O3S/c1-4-32(5-2)18-19-9-13-26-21(15-19)10-14-27(31-26)20-7-6-8-22(16-20)30-28(33)24-12-11-23(17-25(24)29)36(3,34)35/h6-17H,4-5,18H2,1-3H3,(H,30,33)
InChIKeyMLTUISBOPQHWDL-UHFFFAOYSA-N
XLogP6.05
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.07
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[3-[6-(dimethylamino)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide
CID 74763767
2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide
CID 74763695
4-amino-2-chloro-N-[3-(diethylaminomethyl)phenyl]benzamide
CID 119852845
2-chloro-N-[3-(1H-indazol-3-yl)phenyl]-4-methylsulfonylbenzamide
CID 50914465
N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide
CID 142392205
2-chloro-4-methylsulfonyl-N-[3-(3-morpholin-4-ylquinolin-2-yl)phenyl]benzamide
CID 141358125
N-[3-(diethylaminomethyl)phenyl]-2-phenylbenzamide
CID 38755706
4-chloro-N-[3-(6-methylquinolin-2-yl)phenyl]benzamide
CID 74763620
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-methylsulfonylbenzamide
CID 78792274
2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide
CID 146146659
N-(3-chlorophenyl)-4-(diethylaminomethyl)benzamide
CID 46435319
2-chloro-N-(4-chloro-3-iodophenyl)-4-methylsulfonylbenzamide
CID 121004678

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide (CID 74762772) is 2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide is CCN(CC)Cc1ccc2nc(-c3cccc(NC(=O)c4ccc(S(C)(=O)=O)cc4Cl)c3)ccc2c1.
What is the InChIKey of 2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide?
The InChIKey is MLTUISBOPQHWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3S/c1-4-32(5-2)18-19-9-13-26-21(15-19)10-14-27(31-26)20-7-6-8-22(16-20)30-28(33)24-12-11-23(17-25(24)29)36(3,34)35/h6-17H,4-5,18H2,1-3H3,(H,30,33).
What are the key properties of 2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide?
2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide has a molecular weight of 522.07 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 74762772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).