N-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide

C18H20ClFN2O3S — CID 113070232

IUPACN-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide
SMILESCc1cc(C)c(N(CCNC(=O)c2ccc(F)cc2)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C18H20ClFN2O3S/c1-12-10-13(2)17(16(19)11-12)22(26(3,24)25)9-8-21-18(23)14-4-6-15(20)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,21,23)
InChIKeyFRFGZUXGJAZWNQ-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.29
Rot. Bonds6

About N-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide

N-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide (PubChem CID 113070232) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide
PubChem CID113070232
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC NameN-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide
SMILESCc1cc(C)c(N(CCNC(=O)c2ccc(F)cc2)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C18H20ClFN2O3S/c1-12-10-13(2)17(16(19)11-12)22(26(3,24)25)9-8-21-18(23)14-4-6-15(20)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,21,23)
InChIKeyFRFGZUXGJAZWNQ-UHFFFAOYSA-N
XLogP3.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,5-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide
CID 113068979
N-[2-(3,4-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide
CID 113068914
4-chloro-N-[2-(2,6-dimethyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113069060
4-tert-butyl-N-[2-(4-fluoro-N-methylsulfonylanilino)ethyl]benzamide
CID 113069749
N-[2-(2-chloro-N-methylsulfonylanilino)ethyl]-4-methylbenzamide
CID 113069814
N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]-4-chlorobenzamide
CID 113060167
N-[2-(3,5-dimethyl-N-methylsulfonylanilino)ethyl]-3,4-dimethylbenzamide
CID 113068983
N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]-3,4-difluorobenzamide
CID 113060172
N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-4-methylbenzamide
CID 113069873
3-chloro-N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068799
4-fluoro-N-[2-[methylsulfonyl(pentyl)amino]ethyl]benzamide
CID 113068306
3-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)-N,N-diethylpropanamide
CID 113144326

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide (CID 113070232) is N-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide is Cc1cc(C)c(N(CCNC(=O)c2ccc(F)cc2)S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of N-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide?
The InChIKey is FRFGZUXGJAZWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c1-12-10-13(2)17(16(19)11-12)22(26(3,24)25)9-8-21-18(23)14-4-6-15(20)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,21,23).
What are the key properties of N-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide?
N-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide has a molecular weight of 398.89 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 113070232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).