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

C23H30FNO3S — CID 27451407

IUPACN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)c(C)c1C
InChIInChI=1S/C23H30FNO3S/c1-15-16(2)18(4)22(19(5)17(15)3)29(26,27)25-14-23(10-12-28-13-11-23)20-6-8-21(24)9-7-20/h6-9,25H,10-14H2,1-5H3
InChIKeyDSDKHZZFGQHVLB-UHFFFAOYSA-N
MW419.56 g/mol
LogP4.39
Rot. Bonds5

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

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 27451407) has the molecular formula C23H30FNO3S and a molecular weight of 419.56 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID27451407
Molecular FormulaC23H30FNO3S
Molecular Weight419.56 g/mol
Exact Mass419.19
IUPAC NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)c(C)c1C
InChIInChI=1S/C23H30FNO3S/c1-15-16(2)18(4)22(19(5)17(15)3)29(26,27)25-14-23(10-12-28-13-11-23)20-6-8-21(24)9-7-20/h6-9,25H,10-14H2,1-5H3
InChIKeyDSDKHZZFGQHVLB-UHFFFAOYSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.39
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]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 27451407) is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)c(C)c1C.
What is the InChIKey of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is DSDKHZZFGQHVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO3S/c1-15-16(2)18(4)22(19(5)17(15)3)29(26,27)25-14-23(10-12-28-13-11-23)20-6-8-21(24)9-7-20/h6-9,25H,10-14H2,1-5H3.
What are the key properties of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 419.56 g/mol, XLogP of 4.39, 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]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 27451407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).