N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C18H23NO4S2 — CID 10474967

IUPACN-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(C[C@H](O)C(C)C)c2ccccc2)cc1
InChIInChI=1S/C18H23NO4S2/c1-14(2)18(20)13-24(21,16-7-5-4-6-8-16)19-25(22,23)17-11-9-15(3)10-12-17/h4-12,14,18,20H,13H2,1-3H3/t18-,24?/m0/s1
InChIKeyQDBCMZKLMQJFHF-VEXWJQHLSA-N
MW381.52 g/mol
LogP3.23
Rot. Bonds6

About N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 10474967) has the molecular formula C18H23NO4S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID10474967
Molecular FormulaC18H23NO4S2
Molecular Weight381.52 g/mol
Exact Mass381.11
IUPAC NameN-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(C[C@H](O)C(C)C)c2ccccc2)cc1
InChIInChI=1S/C18H23NO4S2/c1-14(2)18(20)13-24(21,16-7-5-4-6-8-16)19-25(22,23)17-11-9-15(3)10-12-17/h4-12,14,18,20H,13H2,1-3H3/t18-,24?/m0/s1
InChIKeyQDBCMZKLMQJFHF-VEXWJQHLSA-N
XLogP3.23
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

[(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate
CID 10456929
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-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
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-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 11420733
N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 153283469
4-methyl-N-[oxo-phenyl-(2-phenyl-1-trimethylsilylpropyl)-λ6-sulfanylidene]benzenesulfonamide
CID 11799117
N'-(4-methylphenyl)sulfonyl-2-phenyl-N,N-di(propan-2-yl)ethanimidamide
CID 46225391

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 10474967) is N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(=O)(C[C@H](O)C(C)C)c2ccccc2)cc1.
What is the InChIKey of N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is QDBCMZKLMQJFHF-VEXWJQHLSA-N. The full InChI is InChI=1S/C18H23NO4S2/c1-14(2)18(20)13-24(21,16-7-5-4-6-8-16)19-25(22,23)17-11-9-15(3)10-12-17/h4-12,14,18,20H,13H2,1-3H3/t18-,24?/m0/s1.
What are the key properties of N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 381.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10474967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).