N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C21H20FNO3S2 — CID 86337609

IUPACN-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc([C@@H](F)[S@@](=O)(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H20FNO3S2/c1-16-8-12-18(13-9-16)21(22)27(24,19-6-4-3-5-7-19)23-28(25,26)20-14-10-17(2)11-15-20/h3-15,21H,1-2H3/t21-,27+/m0/s1
InChIKeySNWVAETVKHXTPL-KDYSTLNUSA-N
MW417.53 g/mol
LogP5.19
Rot. Bonds5

About N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 86337609) has the molecular formula C21H20FNO3S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID86337609
Molecular FormulaC21H20FNO3S2
Molecular Weight417.53 g/mol
Exact Mass417.09
IUPAC NameN-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc([C@@H](F)[S@@](=O)(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H20FNO3S2/c1-16-8-12-18(13-9-16)21(22)27(24,19-6-4-3-5-7-19)23-28(25,26)20-14-10-17(2)11-15-20/h3-15,21H,1-2H3/t21-,27+/m0/s1
InChIKeySNWVAETVKHXTPL-KDYSTLNUSA-N
XLogP5.19
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(R)-fluoro(phenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 86328639
N-[[(R)-fluoro-(4-fluorophenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 86337606
N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 86337603
N-[[(S)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide
CID 98085804
4-methyl-N-[oxo-phenyl-(2-phenyl-1-trimethylsilylpropyl)-λ6-sulfanylidene]benzenesulfonamide
CID 11799117
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
4-methyl-N-[oxo-phenyl-(2-phenyl-1-trimethylsilylhexyl)-λ6-sulfanylidene]benzenesulfonamide
CID 10697470
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
N-(4-methylphenyl)iminobenzenesulfonamide
CID 10869025
4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 15890169
N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10474967
2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985

Frequently Asked Questions

What is the IUPAC name of N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 86337609) is N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is Cc1ccc([C@@H](F)[S@@](=O)(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is SNWVAETVKHXTPL-KDYSTLNUSA-N. The full InChI is InChI=1S/C21H20FNO3S2/c1-16-8-12-18(13-9-16)21(22)27(24,19-6-4-3-5-7-19)23-28(25,26)20-14-10-17(2)11-15-20/h3-15,21H,1-2H3/t21-,27+/m0/s1.
What are the key properties of N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 86337609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).