N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide

C16H22N2O2S — CID 98513345

IUPACN-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C16H22N2O2S/c1-11-4-7-13(8-5-11)21(19,20)18-17-15-9-6-12-10-14(15)16(12,2)3/h4-5,7-8,12,14,18H,6,9-10H2,1-3H3/b17-15+/t12-,14+/m1/s1
InChIKeyJSDMTKDFMICRRX-OCWYSPMKSA-N
MW306.43 g/mol
LogP3.09
Rot. Bonds3

About N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 98513345) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide
PubChem CID98513345
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C16H22N2O2S/c1-11-4-7-13(8-5-11)21(19,20)18-17-15-9-6-12-10-14(15)16(12,2)3/h4-5,7-8,12,14,18H,6,9-10H2,1-3H3/b17-15+/t12-,14+/m1/s1
InChIKeyJSDMTKDFMICRRX-OCWYSPMKSA-N
XLogP3.09
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(E)-[(1R,7S)-2-bicyclo[5.1.0]octanylidene]amino]-4-methylbenzenesulfonamide
CID 6860198
N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
N-[(Z)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5465867
N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5468231
N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide
CID 11013551
N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide
CID 139095698
4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide
CID 98405958
4-methyl-N-[[(1S,4R,6S,9R)-12-[(4-methylphenyl)sulfonylhydrazinylidene]-5-tetracyclo[7.2.1.04,11.06,10]dodecanylidene]amino]benzenesulfonamide
CID 125034492
N-[(Z)-[(3S,5S,8S,9S,10S,13R,14R)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
CID 11886977
4-methyl-N-[(E)-[(1S,3R,6S,8S)-4-tricyclo[4.3.1.03,8]decanylidene]amino]benzenesulfonamide
CID 124772488
4-methyl-N-[(Z)-[(1R,3R,6S,8S)-4-tricyclo[4.3.1.03,8]decanylidene]amino]benzenesulfonamide
CID 18389547
N-[(E)-[(2R,3S)-2-ethyl-3-hydroxycyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 91885680

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide (CID 98513345) is N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3C[C@@H]2C3(C)C)cc1.
What is the InChIKey of N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is JSDMTKDFMICRRX-OCWYSPMKSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11-4-7-13(8-5-11)21(19,20)18-17-15-9-6-12-10-14(15)16(12,2)3/h4-5,7-8,12,14,18H,6,9-10H2,1-3H3/b17-15+/t12-,14+/m1/s1.
What are the key properties of N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 306.43 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 98513345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).