[(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C16H22N2O5S2 — CID 130287369

IUPAC[(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC12CCC(C/C1=N/NS(=O)(=O)c1ccccc1)C2(C)CS(=O)(=O)O
InChIInChI=1S/C16H22N2O5S2/c1-15-9-8-12(16(15,2)11-24(19,20)21)10-14(15)17-18-25(22,23)13-6-4-3-5-7-13/h3-7,12,18H,8-11H2,1-2H3,(H,19,20,21)/b17-14-
InChIKeyRSLRPBWQFBAQAR-VKAVYKQESA-N
MW386.50 g/mol
LogP2.04
Rot. Bonds5

About [(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 130287369) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is [(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID130287369
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC Name[(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC12CCC(C/C1=N/NS(=O)(=O)c1ccccc1)C2(C)CS(=O)(=O)O
InChIInChI=1S/C16H22N2O5S2/c1-15-9-8-12(16(15,2)11-24(19,20)21)10-14(15)17-18-25(22,23)13-6-4-3-5-7-13/h3-7,12,18H,8-11H2,1-2H3,(H,19,20,21)/b17-14-
InChIKeyRSLRPBWQFBAQAR-VKAVYKQESA-N
XLogP2.04
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 11180889
[(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 7448551
N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 7129928
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23350614
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
N-[(E)-[(1R,4S,7R)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-4-methylbenzenesulfonamide
CID 98518220
3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
CID 9371083
N-[[4-(benzenesulfonylhydrazinylidene)cyclohexylidene]amino]benzenesulfonamide
CID 171981444
N-[(E)-1-cyclopropylethylideneamino]benzenesulfonamide
CID 6012000
2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23328053
1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
CID 8746915
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 130287369) is [(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC12CCC(C/C1=N/NS(=O)(=O)c1ccccc1)C2(C)CS(=O)(=O)O.
What is the InChIKey of [(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is RSLRPBWQFBAQAR-VKAVYKQESA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-15-9-8-12(16(15,2)11-24(19,20)21)10-14(15)17-18-25(22,23)13-6-4-3-5-7-13/h3-7,12,18H,8-11H2,1-2H3,(H,19,20,21)/b17-14-.
What are the key properties of [(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 386.50 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 130287369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).