5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide

C22H28FNO5S2 — CID 57430338

IUPAC5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCC1CCOCC1
InChIInChI=1S/C22H28FNO5S2/c1-16(2)21-8-7-20(30(25,26)19-5-3-18(23)4-6-19)15-22(21)31(27,28)24-12-9-17-10-13-29-14-11-17/h3-8,15-17,24H,9-14H2,1-2H3
InChIKeyMFVIENFLDNXNPC-UHFFFAOYSA-N
MW469.60 g/mol
LogP3.88
Rot. Bonds8

About 5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide

5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide (PubChem CID 57430338) has the molecular formula C22H28FNO5S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide
PubChem CID57430338
Molecular FormulaC22H28FNO5S2
Molecular Weight469.60 g/mol
Exact Mass469.14
IUPAC Name5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCC1CCOCC1
InChIInChI=1S/C22H28FNO5S2/c1-16(2)21-8-7-20(30(25,26)19-5-3-18(23)4-6-19)15-22(21)31(27,28)24-12-9-17-10-13-29-14-11-17/h3-8,15-17,24H,9-14H2,1-2H3
InChIKeyMFVIENFLDNXNPC-UHFFFAOYSA-N
XLogP3.88
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.88
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-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide (CID 57430338) is 5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCC1CCOCC1.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide?
The InChIKey is MFVIENFLDNXNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO5S2/c1-16(2)21-8-7-20(30(25,26)19-5-3-18(23)4-6-19)15-22(21)31(27,28)24-12-9-17-10-13-29-14-11-17/h3-8,15-17,24H,9-14H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide?
5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide has a molecular weight of 469.60 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-2-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 57430338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).