N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide

C22H32N2O2S — CID 20565981

IUPACN-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/CCC3=C2CCCCCCCCCC3)cc1
InChIInChI=1S/C22H32N2O2S/c1-18-12-15-20(16-13-18)27(25,26)24-23-22-17-14-19-10-8-6-4-2-3-5-7-9-11-21(19)22/h12-13,15-16,24H,2-11,14,17H2,1H3/b23-22-
InChIKeyCONIEADNAJULKR-FCQUAONHSA-N
MW388.58 g/mol
LogP5.63
Rot. Bonds3

About N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide

N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide (PubChem CID 20565981) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide
PubChem CID20565981
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC NameN-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/CCC3=C2CCCCCCCCCC3)cc1
InChIInChI=1S/C22H32N2O2S/c1-18-12-15-20(16-13-18)27(25,26)24-23-22-17-14-19-10-8-6-4-2-3-5-7-9-11-21(19)22/h12-13,15-16,24H,2-11,14,17H2,1H3/b23-22-
InChIKeyCONIEADNAJULKR-FCQUAONHSA-N
XLogP5.63
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 55.63
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-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide
CID 5465868
N-[(Z)-cyclohex-2-en-1-ylideneamino]-4-methylbenzenesulfonamide
CID 6510927
4-methyl-N-[(E)-(3-methylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
CID 6162685
N-[(E)-[(1R,7S)-2-bicyclo[5.1.0]octanylidene]amino]-4-methylbenzenesulfonamide
CID 6860198
N-[(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide
CID 169258244
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-[(Z)-(5-bromo-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide
CID 129395280
N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
N-[(E)-[2-[(dimethylamino)methyl]cyclododecylidene]amino]-4-methylbenzenesulfonamide
CID 5465869
N-[(E)-(2,2-dibenzylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 10343547
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-bromo-N-(cyclooctylideneamino)benzenesulfonamide
CID 1012381

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide (CID 20565981) is N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2/CCC3=C2CCCCCCCCCC3)cc1.
What is the InChIKey of N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is CONIEADNAJULKR-FCQUAONHSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-18-12-15-20(16-13-18)27(25,26)24-23-22-17-14-19-10-8-6-4-2-3-5-7-9-11-21(19)22/h12-13,15-16,24H,2-11,14,17H2,1H3/b23-22-.
What are the key properties of N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide?
N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 388.58 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 20565981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).