N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C21H25NO3S2 — CID 25038897

IUPACN-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=[S@](=O)(/C=C/C2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H25NO3S2/c1-18-12-14-21(15-13-18)27(24,25)22-26(23,20-10-6-3-7-11-20)17-16-19-8-4-2-5-9-19/h3,6-7,10-17,19H,2,4-5,8-9H2,1H3/b17-16+/t26-/m0/s1
InChIKeyMXIKBBGWAQYPTF-ZOGILVBSSA-N
MW403.57 g/mol
LogP5.30
Rot. Bonds5

About N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 25038897) has the molecular formula C21H25NO3S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID25038897
Molecular FormulaC21H25NO3S2
Molecular Weight403.57 g/mol
Exact Mass403.13
IUPAC NameN-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=[S@](=O)(/C=C/C2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H25NO3S2/c1-18-12-14-21(15-13-18)27(24,25)22-26(23,20-10-6-3-7-11-20)17-16-19-8-4-2-5-9-19/h3,6-7,10-17,19H,2,4-5,8-9H2,1H3/b17-16+/t26-/m0/s1
InChIKeyMXIKBBGWAQYPTF-ZOGILVBSSA-N
XLogP5.30
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[oxo-[(E)-oxolan-2-ylidenemethyl]-phenyl-λ6-sulfanylidene]benzenesulfonamide
CID 101421504
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide
CID 10766445
[(E)-3-cyclohexylprop-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane
CID 10683958
4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 15890169
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(NE)-N-[cyclohexyl-[(E)-hex-1-enyl]-λ4-sulfanylidene]-4-methylbenzenesulfonamide
CID 134874447
N-[2-(diethylamino)ethyl-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101212834
N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10474967
N-[[(R)-fluoro(phenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 86328639
N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide
CID 21240674
N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 86337609

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 25038897) is N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=[S@](=O)(/C=C/C2CCCCC2)c2ccccc2)cc1.
What is the InChIKey of N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is MXIKBBGWAQYPTF-ZOGILVBSSA-N. The full InChI is InChI=1S/C21H25NO3S2/c1-18-12-14-21(15-13-18)27(24,25)22-26(23,20-10-6-3-7-11-20)17-16-19-8-4-2-5-9-19/h3,6-7,10-17,19H,2,4-5,8-9H2,1H3/b17-16+/t26-/m0/s1.
What are the key properties of N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 403.57 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 25038897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).