5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

C19H22FNO5S2 — CID 57430355

IUPAC5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCC1CCOCC1
InChIInChI=1S/C19H22FNO5S2/c1-14-2-5-18(27(22,23)17-6-3-16(20)4-7-17)12-19(14)28(24,25)21-13-15-8-10-26-11-9-15/h2-7,12,15,21H,8-11,13H2,1H3
InChIKeyUBTYJXAOTDEWIQ-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.67
Rot. Bonds6

About 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 57430355) has the molecular formula C19H22FNO5S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID57430355
Molecular FormulaC19H22FNO5S2
Molecular Weight427.52 g/mol
Exact Mass427.09
IUPAC Name5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCC1CCOCC1
InChIInChI=1S/C19H22FNO5S2/c1-14-2-5-18(27(22,23)17-6-3-16(20)4-7-17)12-19(14)28(24,25)21-13-15-8-10-26-11-9-15/h2-7,12,15,21H,8-11,13H2,1H3
InChIKeyUBTYJXAOTDEWIQ-UHFFFAOYSA-N
XLogP2.67
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.67
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-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 57430355) is 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCC1CCOCC1.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is UBTYJXAOTDEWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO5S2/c1-14-2-5-18(27(22,23)17-6-3-16(20)4-7-17)12-19(14)28(24,25)21-13-15-8-10-26-11-9-15/h2-7,12,15,21H,8-11,13H2,1H3.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 427.52 g/mol, XLogP of 2.67, 6 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-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 57430355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).