N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide

C22H28FNO3S — CID 27451411

IUPACN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)c1C
InChIInChI=1S/C22H28FNO3S/c1-15-13-16(2)18(4)21(17(15)3)28(25,26)24-14-22(9-11-27-12-10-22)19-5-7-20(23)8-6-19/h5-8,13,24H,9-12,14H2,1-4H3
InChIKeyKAJIKOJZICOWMV-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.09
Rot. Bonds5

About N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide (PubChem CID 27451411) has the molecular formula C22H28FNO3S and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
PubChem CID27451411
Molecular FormulaC22H28FNO3S
Molecular Weight405.54 g/mol
Exact Mass405.18
IUPAC NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)c1C
InChIInChI=1S/C22H28FNO3S/c1-15-13-16(2)18(4)21(17(15)3)28(25,26)24-14-22(9-11-27-12-10-22)19-5-7-20(23)8-6-19/h5-8,13,24H,9-12,14H2,1-4H3
InChIKeyKAJIKOJZICOWMV-UHFFFAOYSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide?
The IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide (CID 27451411) is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide is Cc1cc(C)c(C)c(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)c1C.
What is the InChIKey of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide?
The InChIKey is KAJIKOJZICOWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3S/c1-15-13-16(2)18(4)21(17(15)3)28(25,26)24-14-22(9-11-27-12-10-22)19-5-7-20(23)8-6-19/h5-8,13,24H,9-12,14H2,1-4H3.
What are the key properties of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide?
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide has a molecular weight of 405.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 27451411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).