N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide

C18H22F2N2O4S — CID 47025184

IUPACN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)NCC(c2cccc(F)c2)N(C)C)cc1OC
InChIInChI=1S/C18H22F2N2O4S/c1-22(2)15(12-6-5-7-13(19)8-12)11-21-27(23,24)18-10-17(26-4)16(25-3)9-14(18)20/h5-10,15,21H,11H2,1-4H3
InChIKeyWCHLLWIFQISXCG-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.56
Rot. Bonds8

About N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide (PubChem CID 47025184) has the molecular formula C18H22F2N2O4S and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide
PubChem CID47025184
Molecular FormulaC18H22F2N2O4S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC NameN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)NCC(c2cccc(F)c2)N(C)C)cc1OC
InChIInChI=1S/C18H22F2N2O4S/c1-22(2)15(12-6-5-7-13(19)8-12)11-21-27(23,24)18-10-17(26-4)16(25-3)9-14(18)20/h5-10,15,21H,11H2,1-4H3
InChIKeyWCHLLWIFQISXCG-UHFFFAOYSA-N
XLogP2.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,4-difluorobenzenesulfonamide
CID 47006077
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 55871022
3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid
CID 136531082
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-phenylbenzenesulfonamide
CID 39982559
1-[1-(dimethylamino)-2-(dimethylsulfamoylamino)ethyl]-3-fluorobenzene
CID 134035716
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 47006075
4-acetyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 47006082
2-fluoro-4,5-dimethoxy-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824947
5-bromo-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]thiophene-2-sulfonamide
CID 55353993
N-[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 112506788
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-phenylmethanesulfonamide
CID 51249056
3-(cyclopropylsulfamoyl)-N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methoxybenzamide
CID 30525938

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide (CID 47025184) is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide is COc1cc(F)c(S(=O)(=O)NCC(c2cccc(F)c2)N(C)C)cc1OC.
What is the InChIKey of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide?
The InChIKey is WCHLLWIFQISXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O4S/c1-22(2)15(12-6-5-7-13(19)8-12)11-21-27(23,24)18-10-17(26-4)16(25-3)9-14(18)20/h5-10,15,21H,11H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide?
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide has a molecular weight of 400.45 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 47025184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).