N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

C21H23ClFN3O5S — CID 55597649

IUPACN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H23ClFN3O5S/c1-25(13-20(27)24-17-12-15(22)6-8-18(17)31-2)21(28)14-5-7-16(23)19(11-14)32(29,30)26-9-3-4-10-26/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,27)
InChIKeyRTBBSFCOLNBESL-UHFFFAOYSA-N
MW483.95 g/mol
LogP2.98
Rot. Bonds7

About N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55597649) has the molecular formula C21H23ClFN3O5S and a molecular weight of 483.95 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55597649
Molecular FormulaC21H23ClFN3O5S
Molecular Weight483.95 g/mol
Exact Mass483.10
IUPAC NameN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H23ClFN3O5S/c1-25(13-20(27)24-17-12-15(22)6-8-18(17)31-2)21(28)14-5-7-16(23)19(11-14)32(29,30)26-9-3-4-10-26/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,27)
InChIKeyRTBBSFCOLNBESL-UHFFFAOYSA-N
XLogP2.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36999832
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide
CID 55329981
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]-3-(diethylsulfamoyl)-N,4-dimethylbenzamide
CID 55329720
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-(methylsulfonylmethyl)benzamide
CID 55330028
4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 33292387
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-1-methylsulfonylpiperidine-3-carboxamide
CID 55556659
N-(5-chloro-2-methoxyphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349259
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-(methylsulfonylmethyl)benzamide
CID 55388575
[4-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]phenyl] acetate
CID 8620835
5,6-dichloro-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
CID 55329725
N-(3-chloro-4-methoxyphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26735927

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (CID 55597649) is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is RTBBSFCOLNBESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O5S/c1-25(13-20(27)24-17-12-15(22)6-8-18(17)31-2)21(28)14-5-7-16(23)19(11-14)32(29,30)26-9-3-4-10-26/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 483.95 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55597649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).