2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide

C29H28ClN3O3S — CID 74763695

IUPAC2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3ccc4cc(CN5CCCCC5)ccc4n3)c2)c(Cl)c1
InChIInChI=1S/C29H28ClN3O3S/c1-37(35,36)24-10-11-25(26(30)18-24)29(34)31-23-7-5-6-21(17-23)28-13-9-22-16-20(8-12-27(22)32-28)19-33-14-3-2-4-15-33/h5-13,16-18H,2-4,14-15,19H2,1H3,(H,31,34)
InChIKeyJITVIKHSJZGLDL-UHFFFAOYSA-N
MW534.08 g/mol
LogP6.20
Rot. Bonds6

About 2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide

2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide (PubChem CID 74763695) has the molecular formula C29H28ClN3O3S and a molecular weight of 534.08 g/mol. Its IUPAC name is 2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide
PubChem CID74763695
Molecular FormulaC29H28ClN3O3S
Molecular Weight534.08 g/mol
Exact Mass533.15
IUPAC Name2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3ccc4cc(CN5CCCCC5)ccc4n3)c2)c(Cl)c1
InChIInChI=1S/C29H28ClN3O3S/c1-37(35,36)24-10-11-25(26(30)18-24)29(34)31-23-7-5-6-21(17-23)28-13-9-22-16-20(8-12-27(22)32-28)19-33-14-3-2-4-15-33/h5-13,16-18H,2-4,14-15,19H2,1H3,(H,31,34)
InChIKeyJITVIKHSJZGLDL-UHFFFAOYSA-N
XLogP6.20
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.08
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide
CID 74762772
2-chloro-N-[3-[6-(dimethylamino)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide
CID 74763767
4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 70797526
2-chloro-4-methylsulfonyl-N-[3-(3-morpholin-4-ylquinolin-2-yl)phenyl]benzamide
CID 141358125
3-chloro-N-[3-[6-[(2-methylpiperidin-1-yl)methyl]quinolin-2-yl]phenyl]benzamide
CID 147034759
2-chloro-N-[3-(piperidin-1-ylmethyl)phenyl]quinoline-6-carboxamide
CID 55849634
4-amino-2-chloro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide;dihydrochloride
CID 119852975
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
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide
CID 43991326
2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide
CID 163452412
2-methyl-6-phenyl-N-(3-piperidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
CID 27006276

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide (CID 74763695) is 2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide is CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3ccc4cc(CN5CCCCC5)ccc4n3)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide?
The InChIKey is JITVIKHSJZGLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O3S/c1-37(35,36)24-10-11-25(26(30)18-24)29(34)31-23-7-5-6-21(17-23)28-13-9-22-16-20(8-12-27(22)32-28)19-33-14-3-2-4-15-33/h5-13,16-18H,2-4,14-15,19H2,1H3,(H,31,34).
What are the key properties of 2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide?
2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide has a molecular weight of 534.08 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfonyl-N-[3-[6-(piperidin-1-ylmethyl)quinolin-2-yl]phenyl]benzamide is sourced from PubChem (CID 74763695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).