5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide

C21H26FNO5S2 — CID 57430342

IUPAC5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCC1CCOCC1
InChIInChI=1S/C21H26FNO5S2/c1-15-13-16(2)21(30(26,27)23-10-7-17-8-11-28-12-9-17)14-20(15)29(24,25)19-5-3-18(22)4-6-19/h3-6,13-14,17,23H,7-12H2,1-2H3
InChIKeyUMIQSPCTHKHQLZ-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.37
Rot. Bonds7

About 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide

5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide (PubChem CID 57430342) has the molecular formula C21H26FNO5S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide
PubChem CID57430342
Molecular FormulaC21H26FNO5S2
Molecular Weight455.57 g/mol
Exact Mass455.12
IUPAC Name5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCC1CCOCC1
InChIInChI=1S/C21H26FNO5S2/c1-15-13-16(2)21(30(26,27)23-10-7-17-8-11-28-12-9-17)14-20(15)29(24,25)19-5-3-18(22)4-6-19/h3-6,13-14,17,23H,7-12H2,1-2H3
InChIKeyUMIQSPCTHKHQLZ-UHFFFAOYSA-N
XLogP3.37
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide (CID 57430342) is 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCC1CCOCC1.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide?
The InChIKey is UMIQSPCTHKHQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO5S2/c1-15-13-16(2)21(30(26,27)23-10-7-17-8-11-28-12-9-17)14-20(15)29(24,25)19-5-3-18(22)4-6-19/h3-6,13-14,17,23H,7-12H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide?
5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide has a molecular weight of 455.57 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 57430342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).