4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide

C21H23Cl2N3O4S — CID 33292387

IUPAC4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H23Cl2N3O4S/c1-25(14-20(27)24-17-7-5-6-16(22)13-17)21(28)15-8-9-18(23)19(12-15)31(29,30)26-10-3-2-4-11-26/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,24,27)
InChIKeyKOFHKNVBEKNVAR-UHFFFAOYSA-N
MW484.41 g/mol
LogP3.88
Rot. Bonds6

About 4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide

4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 33292387) has the molecular formula C21H23Cl2N3O4S and a molecular weight of 484.41 g/mol. Its IUPAC name is 4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
PubChem CID33292387
Molecular FormulaC21H23Cl2N3O4S
Molecular Weight484.41 g/mol
Exact Mass483.08
IUPAC Name4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H23Cl2N3O4S/c1-25(14-20(27)24-17-7-5-6-16(22)13-17)21(28)15-8-9-18(23)19(12-15)31(29,30)26-10-3-2-4-11-26/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,24,27)
InChIKeyKOFHKNVBEKNVAR-UHFFFAOYSA-N
XLogP3.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36999832
4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9475405
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513890
3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide
CID 29331286
4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9226980
4-chloro-N-ethyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 134057878
3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide
CID 134058564
4-chloro-N-methyl-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 134058596
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55597649
N-(2-anilino-2-oxoethyl)-2-chloro-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 46415089
N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,5-difluoro-N-methylbenzamide
CID 26729952
4-fluoro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37001156

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide (CID 33292387) is 4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide is CN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is KOFHKNVBEKNVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4S/c1-25(14-20(27)24-17-7-5-6-16(22)13-17)21(28)15-8-9-18(23)19(12-15)31(29,30)26-10-3-2-4-11-26/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,24,27).
What are the key properties of 4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide?
4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 484.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 33292387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).