N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide

C19H30N2O2S — CID 92541840

IUPACN-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/[C@H](C)CC(C(C)(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C19H30N2O2S/c1-13-7-9-17(10-8-13)24(22,23)21-20-18-14(2)11-16(12-15(18)3)19(4,5)6/h7-10,14-16,21H,11-12H2,1-6H3/b20-18-/t14-,15+,16?/m1/s1
InChIKeyFGSJBNDKHPRTBI-KDWBYBHNSA-N
MW350.53 g/mol
LogP4.36
Rot. Bonds3

About N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide

N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 92541840) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide
PubChem CID92541840
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC NameN-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/[C@H](C)CC(C(C)(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C19H30N2O2S/c1-13-7-9-17(10-8-13)24(22,23)21-20-18-14(2)11-16(12-15(18)3)19(4,5)6/h7-10,14-16,21H,11-12H2,1-6H3/b20-18-/t14-,15+,16?/m1/s1
InChIKeyFGSJBNDKHPRTBI-KDWBYBHNSA-N
XLogP4.36
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.36
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'}

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Related Compounds

4-methyl-N-[(Z)-3-tricyclo[2.2.1.02,6]heptanylideneamino]benzenesulfonamide
CID 54601490
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
4-methyl-N-[[(1R,4R,6S,9S)-12-[(4-methylphenyl)sulfonylhydrazinylidene]-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienylidene]amino]benzenesulfonamide
CID 98164119
4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide
CID 98554900
N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide
CID 67914094
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-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide
CID 59902657
N-[(E)-[(1R,7S)-2-bicyclo[5.1.0]octanylidene]amino]-4-methylbenzenesulfonamide
CID 6860198
4-methyl-N-[(4-phenylcyclohexylidene)amino]benzenesulfonamide
CID 3540750
4-methyl-N-[(E)-[(1S,3R,6S,8S)-4-tricyclo[4.3.1.03,8]decanylidene]amino]benzenesulfonamide
CID 124772488
N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide
CID 98513345

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide (CID 92541840) is N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2/[C@H](C)CC(C(C)(C)C)C[C@@H]2C)cc1.
What is the InChIKey of N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is FGSJBNDKHPRTBI-KDWBYBHNSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-13-7-9-17(10-8-13)24(22,23)21-20-18-14(2)11-16(12-15(18)3)19(4,5)6/h7-10,14-16,21H,11-12H2,1-6H3/b20-18-/t14-,15+,16?/m1/s1.
What are the key properties of N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide?
N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 350.53 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 92541840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).