N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

C20H20Cl2FN3O4S — CID 36999832

IUPACN-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H20Cl2FN3O4S/c1-25(12-19(27)24-14-5-6-15(21)16(22)11-14)20(28)13-4-7-17(23)18(10-13)31(29,30)26-8-2-3-9-26/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,24,27)
InChIKeyXTNIBNFOCUDXJI-UHFFFAOYSA-N
MW488.37 g/mol
LogP3.63
Rot. Bonds6

About N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 36999832) has the molecular formula C20H20Cl2FN3O4S and a molecular weight of 488.37 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID36999832
Molecular FormulaC20H20Cl2FN3O4S
Molecular Weight488.37 g/mol
Exact Mass487.05
IUPAC NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H20Cl2FN3O4S/c1-25(12-19(27)24-14-5-6-15(21)16(22)11-14)20(28)13-4-7-17(23)18(10-13)31(29,30)26-8-2-3-9-26/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,24,27)
InChIKeyXTNIBNFOCUDXJI-UHFFFAOYSA-N
XLogP3.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 33292387
4-fluoro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37001156
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55597649
4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9475405
N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,5-difluoro-N-methylbenzamide
CID 26729952
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55669763
4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9226980
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonylbenzamide
CID 9418661
4-chloro-N-ethyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 134057878
N-[(4-ethylphenyl)methyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 34890345
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-iodo-N-methylbenzamide
CID 31182819
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7718956

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (CID 36999832) is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is XTNIBNFOCUDXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN3O4S/c1-25(12-19(27)24-14-5-6-15(21)16(22)11-14)20(28)13-4-7-17(23)18(10-13)31(29,30)26-8-2-3-9-26/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,24,27).
What are the key properties of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 488.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 36999832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).