[(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate

C19H25NO6S3 — CID 10456929

IUPAC[(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate
SMILESCc1ccc(S(=O)(=O)N=S(=O)(C[C@H](OS(C)(=O)=O)C(C)C)c2ccccc2)cc1
InChIInChI=1S/C19H25NO6S3/c1-15(2)19(26-27(4,21)22)14-28(23,17-8-6-5-7-9-17)20-29(24,25)18-12-10-16(3)11-13-18/h5-13,15,19H,14H2,1-4H3/t19-,28?/m0/s1
InChIKeyLQBBEFGYDLOWCV-ZAFBDEJNSA-N
MW459.61 g/mol
LogP3.21
Rot. Bonds8

About [(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate

[(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate (PubChem CID 10456929) has the molecular formula C19H25NO6S3 and a molecular weight of 459.61 g/mol. Its IUPAC name is [(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate
PubChem CID10456929
Molecular FormulaC19H25NO6S3
Molecular Weight459.61 g/mol
Exact Mass459.08
IUPAC Name[(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate
SMILESCc1ccc(S(=O)(=O)N=S(=O)(C[C@H](OS(C)(=O)=O)C(C)C)c2ccccc2)cc1
InChIInChI=1S/C19H25NO6S3/c1-15(2)19(26-27(4,21)22)14-28(23,17-8-6-5-7-9-17)20-29(24,25)18-12-10-16(3)11-13-18/h5-13,15,19H,14H2,1-4H3/t19-,28?/m0/s1
InChIKeyLQBBEFGYDLOWCV-ZAFBDEJNSA-N
XLogP3.21
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10474967
4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide
CID 10668295
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
N-[2-(diethylamino)ethyl-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101212834
N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide
CID 10766445
N-[[(R)-fluoro(phenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 86328639
N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 86337609
N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 153283469
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
4-methyl-N-[oxo-phenyl-(2-phenyl-1-trimethylsilylpropyl)-λ6-sulfanylidene]benzenesulfonamide
CID 11799117
4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 15890169
ethyl-(4-methylphenyl)-oxo-phenylimino-lambda6-sulfane
CID 14227314

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate (CID 10456929) is [(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate is Cc1ccc(S(=O)(=O)N=S(=O)(C[C@H](OS(C)(=O)=O)C(C)C)c2ccccc2)cc1.
What is the InChIKey of [(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate?
The InChIKey is LQBBEFGYDLOWCV-ZAFBDEJNSA-N. The full InChI is InChI=1S/C19H25NO6S3/c1-15(2)19(26-27(4,21)22)14-28(23,17-8-6-5-7-9-17)20-29(24,25)18-12-10-16(3)11-13-18/h5-13,15,19H,14H2,1-4H3/t19-,28?/m0/s1.
What are the key properties of [(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate?
[(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate has a molecular weight of 459.61 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate is sourced from PubChem (CID 10456929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).