4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide

C19H22FNO3S2 — CID 72717006

IUPAC4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2(Sc3ccccc3)CCOCC2)ccc1F
InChIInChI=1S/C19H22FNO3S2/c1-15-13-17(7-8-18(15)20)26(22,23)21-14-19(9-11-24-12-10-19)25-16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3
InChIKeyUHYRGAISESMTGB-UHFFFAOYSA-N
MW395.52 g/mol
LogP3.75
Rot. Bonds6

About 4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide

4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide (PubChem CID 72717006) has the molecular formula C19H22FNO3S2 and a molecular weight of 395.52 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
PubChem CID72717006
Molecular FormulaC19H22FNO3S2
Molecular Weight395.52 g/mol
Exact Mass395.10
IUPAC Name4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2(Sc3ccccc3)CCOCC2)ccc1F
InChIInChI=1S/C19H22FNO3S2/c1-15-13-17(7-8-18(15)20)26(22,23)21-14-19(9-11-24-12-10-19)25-16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3
InChIKeyUHYRGAISESMTGB-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide (CID 72717006) is 4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCC2(Sc3ccccc3)CCOCC2)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
The InChIKey is UHYRGAISESMTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3S2/c1-15-13-17(7-8-18(15)20)26(22,23)21-14-19(9-11-24-12-10-19)25-16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3.
What are the key properties of 4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide has a molecular weight of 395.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 72717006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).