N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide

C22H37NO3S2Si — CID 102398647

IUPACN-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(/C=C/CO[Si](C)(C)C(C)(C)C)C2CCCCC2)cc1
InChIInChI=1S/C22H37NO3S2Si/c1-19-13-15-21(16-14-19)28(24,25)23-27(20-11-8-7-9-12-20)18-10-17-26-29(5,6)22(2,3)4/h10,13-16,18,20H,7-9,11-12,17H2,1-6H3/b18-10+
InChIKeyLTIWICDZYLBCMW-VCHYOVAHSA-N
MW455.76 g/mol
LogP6.35
Rot. Bonds7

About N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide

N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 102398647) has the molecular formula C22H37NO3S2Si and a molecular weight of 455.76 g/mol. Its IUPAC name is N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID102398647
Molecular FormulaC22H37NO3S2Si
Molecular Weight455.76 g/mol
Exact Mass455.20
IUPAC NameN-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(/C=C/CO[Si](C)(C)C(C)(C)C)C2CCCCC2)cc1
InChIInChI=1S/C22H37NO3S2Si/c1-19-13-15-21(16-14-19)28(24,25)23-27(20-11-8-7-9-12-20)18-10-17-26-29(5,6)22(2,3)4/h10,13-16,18,20H,7-9,11-12,17H2,1-6H3/b18-10+
InChIKeyLTIWICDZYLBCMW-VCHYOVAHSA-N
XLogP6.35
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.76
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 10380832
N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10504946
(NE)-4-methyl-N-[methyl(2-trimethylsilylethyl)-lambda4-sulfanylidene]benzenesulfonamide
CID 10805470
tert-butyl-dimethyl-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 12061432
N-(dihexyl-lambda4-sulfanylidene)-4-methylbenzenesulfonamide
CID 12501609
N-[ethenyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
CID 13260950
trimethyl-[(2E)-2-[[(R)-(4-methylphenyl)sulfinyl]methylidene]hexoxy]silane
CID 13610767
tert-butyl-dimethyl-[(E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl]oxysilane
CID 14133375
(NE)-N-[benzyl(methyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 15519326
tert-butyl-dimethyl-[(2R)-2-methyl-3,3-bis[(S)-(4-methylphenyl)sulfinyl]propoxy]silane
CID 24881765
tert-butyl-dimethyl-[(Z)-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enoxy]silane
CID 24881766
4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-lambda6-sulfanylidene]benzenesulfonamide
CID 25040605

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide (CID 102398647) is N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(/C=C/CO[Si](C)(C)C(C)(C)C)C2CCCCC2)cc1.
What is the InChIKey of N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is LTIWICDZYLBCMW-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H37NO3S2Si/c1-19-13-15-21(16-14-19)28(24,25)23-27(20-11-8-7-9-12-20)18-10-17-26-29(5,6)22(2,3)4/h10,13-16,18,20H,7-9,11-12,17H2,1-6H3/b18-10+.
What are the key properties of N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 455.76 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-cyclohexyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102398647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).