N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide

C21H26FNO3S — CID 27451459

IUPACN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)cc1C
InChIInChI=1S/C21H26FNO3S/c1-15-12-17(3)20(13-16(15)2)27(24,25)23-14-21(8-10-26-11-9-21)18-4-6-19(22)7-5-18/h4-7,12-13,23H,8-11,14H2,1-3H3
InChIKeyJOCLXEWDYOHUCX-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.78
Rot. Bonds5

About N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide (PubChem CID 27451459) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide
PubChem CID27451459
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)cc1C
InChIInChI=1S/C21H26FNO3S/c1-15-12-17(3)20(13-16(15)2)27(24,25)23-14-21(8-10-26-11-9-21)18-4-6-19(22)7-5-18/h4-7,12-13,23H,8-11,14H2,1-3H3
InChIKeyJOCLXEWDYOHUCX-UHFFFAOYSA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.78
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]-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide (CID 27451459) is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)cc1C.
What is the InChIKey of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is JOCLXEWDYOHUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3S/c1-15-12-17(3)20(13-16(15)2)27(24,25)23-14-21(8-10-26-11-9-21)18-4-6-19(22)7-5-18/h4-7,12-13,23H,8-11,14H2,1-3H3.
What are the key properties of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide?
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 391.51 g/mol, XLogP of 3.78, 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]-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 27451459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).