N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C20H17BrFNO3S2 — CID 86337603

IUPACN-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=[S@](=O)(c2ccccc2)[C@@H](F)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H17BrFNO3S2/c1-15-7-13-19(14-8-15)28(25,26)23-27(24,18-5-3-2-4-6-18)20(22)16-9-11-17(21)12-10-16/h2-14,20H,1H3/t20-,27+/m1/s1
InChIKeyHFLLEXQLCFQLRB-HRFSGMKKSA-N
MW482.40 g/mol
LogP5.64
Rot. Bonds5

About N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 86337603) has the molecular formula C20H17BrFNO3S2 and a molecular weight of 482.40 g/mol. Its IUPAC name is N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID86337603
Molecular FormulaC20H17BrFNO3S2
Molecular Weight482.40 g/mol
Exact Mass480.98
IUPAC NameN-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=[S@](=O)(c2ccccc2)[C@@H](F)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H17BrFNO3S2/c1-15-7-13-19(14-8-15)28(25,26)23-27(24,18-5-3-2-4-6-18)20(22)16-9-11-17(21)12-10-16/h2-14,20H,1H3/t20-,27+/m1/s1
InChIKeyHFLLEXQLCFQLRB-HRFSGMKKSA-N
XLogP5.64
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 86337609
N-[[(S)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide
CID 98085804
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
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
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide
CID 102336619
2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)propan-1-amine
CID 64647047
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
N-(4-methylphenyl)iminobenzenesulfonamide
CID 10869025

Frequently Asked Questions

What is the IUPAC name of N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 86337603) is N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=[S@](=O)(c2ccccc2)[C@@H](F)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is HFLLEXQLCFQLRB-HRFSGMKKSA-N. The full InChI is InChI=1S/C20H17BrFNO3S2/c1-15-7-13-19(14-8-15)28(25,26)23-27(24,18-5-3-2-4-6-18)20(22)16-9-11-17(21)12-10-16/h2-14,20H,1H3/t20-,27+/m1/s1.
What are the key properties of N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 482.40 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 86337603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).