N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide

C19H19F4NO2S — CID 138498077

IUPACN-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide
SMILESCc1c(F)c(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCC2)c(F)c1F
InChIInChI=1S/C19H19F4NO2S/c1-11-16(21)12(2)19(18(23)17(11)22)27(25,26)24(15-4-3-5-15)10-13-6-8-14(20)9-7-13/h6-9,15H,3-5,10H2,1-2H3
InChIKeyGOYGXSITKJOIGZ-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.60
Rot. Bonds5

About N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide

N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide (PubChem CID 138498077) has the molecular formula C19H19F4NO2S and a molecular weight of 401.43 g/mol. Its IUPAC name is N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide
PubChem CID138498077
Molecular FormulaC19H19F4NO2S
Molecular Weight401.43 g/mol
Exact Mass401.11
IUPAC NameN-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide
SMILESCc1c(F)c(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCC2)c(F)c1F
InChIInChI=1S/C19H19F4NO2S/c1-11-16(21)12(2)19(18(23)17(11)22)27(25,26)24(15-4-3-5-15)10-13-6-8-14(20)9-7-13/h6-9,15H,3-5,10H2,1-2H3
InChIKeyGOYGXSITKJOIGZ-UHFFFAOYSA-N
XLogP4.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 138498010
N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide
CID 164953008
4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide
CID 138497943
N-[4-[cyclohexyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide
CID 9356254
N-cyclopropyl-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]ethanesulfonamide
CID 166242216
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 31075628
5-bromo-N-cyclopropyl-N-[(4-fluorophenyl)methyl]thiophene-2-sulfonamide
CID 26531289
2-chloro-N-cyclopropyl-N-[(4-fluorophenyl)methyl]ethanesulfonamide
CID 107651000
3-bromo-N-cyclopropyl-N-[(4-fluorophenyl)methyl]thiophene-2-sulfonamide
CID 61072223
N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-5-fluoro-2-methylbenzenesulfonamide
CID 26347569
N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl]-4-methylbenzenesulfonamide
CID 42819771
4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid
CID 167922314

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide?
The IUPAC name of N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide (CID 138498077) is N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide is Cc1c(F)c(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCC2)c(F)c1F.
What is the InChIKey of N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide?
The InChIKey is GOYGXSITKJOIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO2S/c1-11-16(21)12(2)19(18(23)17(11)22)27(25,26)24(15-4-3-5-15)10-13-6-8-14(20)9-7-13/h6-9,15H,3-5,10H2,1-2H3.
What are the key properties of N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide?
N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide has a molecular weight of 401.43 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 138498077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).