sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide

C18H27N2NaO2SSi — CID 11740881

IUPACsodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide
SMILESCc1ccc(S(=O)(=O)[N-]/N=C2\C[C@@H]3CC[C@H]2[C@@H]([Si](C)(C)C)C3)cc1.[Na+]
InChIInChI=1S/C18H27N2O2SSi.Na/c1-13-5-8-15(9-6-13)23(21,22)20-19-17-11-14-7-10-16(17)18(12-14)24(2,3)4;/h5-6,8-9,14,16,18H,7,10-12H2,1-4H3;/q-1;+1/b19-17+;/t14-,16+,18-;/m0./s1
InChIKeyYJXMUPZYPCEAJT-SOJCXUNYSA-N
MW386.57 g/mol
LogP1.95
Rot. Bonds4

About sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide

sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide (PubChem CID 11740881) has the molecular formula C18H27N2NaO2SSi and a molecular weight of 386.57 g/mol. Its IUPAC name is sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide.

Molecular Properties

Compound Namesodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide
PubChem CID11740881
Molecular FormulaC18H27N2NaO2SSi
Molecular Weight386.57 g/mol
Exact Mass386.15
IUPAC Namesodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide
SMILESCc1ccc(S(=O)(=O)[N-]/N=C2\C[C@@H]3CC[C@H]2[C@@H]([Si](C)(C)C)C3)cc1.[Na+]
InChIInChI=1S/C18H27N2O2SSi.Na/c1-13-5-8-15(9-6-13)23(21,22)20-19-17-11-14-7-10-16(17)18(12-14)24(2,3)4;/h5-6,8-9,14,16,18H,7,10-12H2,1-4H3;/q-1;+1/b19-17+;/t14-,16+,18-;/m0./s1
InChIKeyYJXMUPZYPCEAJT-SOJCXUNYSA-N
XLogP1.95
TPSA60.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium (cyclohexylideneamino)-(4-methylphenyl)sulfonylazanide
CID 168976257
N-[(Z)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5465867
N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5468231
sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide
CID 134877602
trimethyl-[(1S,2S)-2-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopropyl]silane
CID 101388735
(1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane
CID 102426584
sodium [(E)-[(E)-but-2-enylidene]amino]-(4-methylphenyl)sulfonylazanide
CID 134891456
bis-(4-methylphenyl)sulfonylazanide;gold(1+)
CID 177449969
4-methyl-N-[(Z)-[(1R,3R,6S,8S)-4-tricyclo[4.3.1.03,8]decanylidene]amino]benzenesulfonamide
CID 18389547
4-methyl-N-[(E)-[(1S,3R,6S,8S)-4-tricyclo[4.3.1.03,8]decanylidene]amino]benzenesulfonamide
CID 124772488
lithium (4-methylphenyl)sulfonyl-(4-trimethylsilylbut-3-ynyl)azanide
CID 134872083
(4-methylphenyl)sulfonyl-[(E)-1-phenylethylideneamino]azanide
CID 134855500

Frequently Asked Questions

What is the IUPAC name of sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide?
The IUPAC name of sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide (CID 11740881) is sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide.
What is the SMILES notation for sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide?
The canonical SMILES for sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide is Cc1ccc(S(=O)(=O)[N-]/N=C2\C[C@@H]3CC[C@H]2[C@@H]([Si](C)(C)C)C3)cc1.[Na+].
What is the InChIKey of sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide?
The InChIKey is YJXMUPZYPCEAJT-SOJCXUNYSA-N. The full InChI is InChI=1S/C18H27N2O2SSi.Na/c1-13-5-8-15(9-6-13)23(21,22)20-19-17-11-14-7-10-16(17)18(12-14)24(2,3)4;/h5-6,8-9,14,16,18H,7,10-12H2,1-4H3;/q-1;+1/b19-17+;/t14-,16+,18-;/m0./s1.
What are the key properties of sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide?
sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide has a molecular weight of 386.57 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide is sourced from PubChem (CID 11740881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).