2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide

C21H26FNO4S — CID 27451528

IUPAC2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide
SMILESCCOc1ccc(C)cc1S(=O)(=O)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C21H26FNO4S/c1-3-27-19-9-4-16(2)14-20(19)28(24,25)23-15-21(10-12-26-13-11-21)17-5-7-18(22)8-6-17/h4-9,14,23H,3,10-13,15H2,1-2H3
InChIKeyKPMUKYQUFJRKLX-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.56
Rot. Bonds7

About 2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide

2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide (PubChem CID 27451528) has the molecular formula C21H26FNO4S and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide
PubChem CID27451528
Molecular FormulaC21H26FNO4S
Molecular Weight407.51 g/mol
Exact Mass407.16
IUPAC Name2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide
SMILESCCOc1ccc(C)cc1S(=O)(=O)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C21H26FNO4S/c1-3-27-19-9-4-16(2)14-20(19)28(24,25)23-15-21(10-12-26-13-11-21)17-5-7-18(22)8-6-17/h4-9,14,23H,3,10-13,15H2,1-2H3
InChIKeyKPMUKYQUFJRKLX-UHFFFAOYSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,5-dimethylbenzenesulfonamide
CID 27451515
4-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27451467
2,5-dimethoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27450418
2-methoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4,5-dimethylbenzenesulfonamide
CID 27450504
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27451425
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 42269706
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2,5-dimethylbenzenesulfonamide
CID 27450983
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110292799
2-ethoxy-5-methyl-N-propylbenzenesulfonamide
CID 54449996
2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
CID 27450272
N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-2,4-dimethylbenzenesulfonamide
CID 42269391
N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-2,5-dimethylbenzenesulfonamide
CID 42269408

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide?
The IUPAC name of 2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide (CID 27451528) is 2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide?
The canonical SMILES for 2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide is CCOc1ccc(C)cc1S(=O)(=O)NCC1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide?
The InChIKey is KPMUKYQUFJRKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO4S/c1-3-27-19-9-4-16(2)14-20(19)28(24,25)23-15-21(10-12-26-13-11-21)17-5-7-18(22)8-6-17/h4-9,14,23H,3,10-13,15H2,1-2H3.
What are the key properties of 2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide?
2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide has a molecular weight of 407.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 27451528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).