N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide

C20H24FNO3S — CID 27451454

IUPACN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)cc1C
InChIInChI=1S/C20H24FNO3S/c1-15-3-8-19(13-16(15)2)26(23,24)22-14-20(9-11-25-12-10-20)17-4-6-18(21)7-5-17/h3-8,13,22H,9-12,14H2,1-2H3
InChIKeyKWFYRRGNXCJBFH-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.47
Rot. Bonds5

About N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 27451454) has the molecular formula C20H24FNO3S and a molecular weight of 377.48 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
PubChem CID27451454
Molecular FormulaC20H24FNO3S
Molecular Weight377.48 g/mol
Exact Mass377.15
IUPAC NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)cc1C
InChIInChI=1S/C20H24FNO3S/c1-15-3-8-19(13-16(15)2)26(23,24)22-14-20(9-11-25-12-10-20)17-4-6-18(21)7-5-17/h3-8,13,22H,9-12,14H2,1-2H3
InChIKeyKWFYRRGNXCJBFH-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.47
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]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide (CID 27451454) is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)cc1C.
What is the InChIKey of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is KWFYRRGNXCJBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3S/c1-15-3-8-19(13-16(15)2)26(23,24)22-14-20(9-11-25-12-10-20)17-4-6-18(21)7-5-17/h3-8,13,22H,9-12,14H2,1-2H3.
What are the key properties of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide?
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 377.48 g/mol, XLogP of 3.47, 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]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 27451454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).