N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide

C17H18F4N2O3S — CID 18194290

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1c(F)c(F)c(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)c(F)c1F
InChIInChI=1S/C17H18F4N2O3S/c1-22(2)11-7-5-10(6-8-11)9-23(3)27(24,25)17-14(20)12(18)16(26-4)13(19)15(17)21/h5-8H,9H2,1-4H3
InChIKeyLBPUTTSAPVWPQZ-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.14
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide

N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 18194290) has the molecular formula C17H18F4N2O3S and a molecular weight of 406.40 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide
PubChem CID18194290
Molecular FormulaC17H18F4N2O3S
Molecular Weight406.40 g/mol
Exact Mass406.10
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1c(F)c(F)c(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)c(F)c1F
InChIInChI=1S/C17H18F4N2O3S/c1-22(2)11-7-5-10(6-8-11)9-23(3)27(24,25)17-14(20)12(18)16(26-4)13(19)15(17)21/h5-8H,9H2,1-4H3
InChIKeyLBPUTTSAPVWPQZ-UHFFFAOYSA-N
XLogP3.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide
CID 18191880
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534668
3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide
CID 30288352
4-[[4-(dimethylamino)phenyl]methyl-methylsulfamoyl]-N-methylbenzamide
CID 24525671
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2,3,5,6-tetrafluoro-4-methoxybenzenesulfonamide
CID 18191926
N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamoyl chloride
CID 164739560
N-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-N,4-dimethylthiophene-3-sulfonamide
CID 102749783
6-chloro-N-[(4-fluorophenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 47103945
N-[(4-fluorophenyl)methyl]-N-methyl-4-(methylamino)benzenesulfonamide
CID 61413510
N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-ylmethanesulfonamide
CID 23732403
N-[(4-fluorophenyl)methyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 8797935
N-[(4-methoxyphenyl)methyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 43398042

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide (CID 18194290) is N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide is COc1c(F)c(F)c(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)c(F)c1F.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is LBPUTTSAPVWPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N2O3S/c1-22(2)11-7-5-10(6-8-11)9-23(3)27(24,25)17-14(20)12(18)16(26-4)13(19)15(17)21/h5-8H,9H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide?
N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 406.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 18194290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).