N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide

C22H33N3O2S — CID 7195676

IUPACN-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCCCCCCCC[C@H]2CCC#N)cc1
InChIInChI=1S/C22H33N3O2S/c1-19-14-16-21(17-15-19)28(26,27)25-24-22-13-9-7-5-3-2-4-6-8-11-20(22)12-10-18-23/h14-17,20,25H,2-13H2,1H3/b24-22+/t20-/m0/s1
InChIKeyQVQKFTJVKOLAPM-YVURAWIMSA-N
MW403.59 g/mol
LogP5.46
Rot. Bonds5

About N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 7195676) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide
PubChem CID7195676
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC NameN-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCCCCCCCC[C@H]2CCC#N)cc1
InChIInChI=1S/C22H33N3O2S/c1-19-14-16-21(17-15-19)28(26,27)25-24-22-13-9-7-5-3-2-4-6-8-11-20(22)12-10-18-23/h14-17,20,25H,2-13H2,1H3/b24-22+/t20-/m0/s1
InChIKeyQVQKFTJVKOLAPM-YVURAWIMSA-N
XLogP5.46
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(E)-[2-[(dimethylamino)methyl]cyclododecylidene]amino]-4-methylbenzenesulfonamide
CID 5465869
N-[(E)-[(1R,7S)-2-bicyclo[5.1.0]octanylidene]amino]-4-methylbenzenesulfonamide
CID 6860198
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)-[(2R,3S)-2-ethyl-3-hydroxycyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 91885680
(NZ)-N-[(2S)-2-(4-methylphenyl)sulfonylcyclooctylidene]hydroxylamine
CID 40572407
N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide
CID 98513345
N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 91885654
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
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-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide
CID 20565981
4-methyl-N-[(Z)-[(1S,2R,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]amino]benzenesulfonamide
CID 98405958

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide (CID 7195676) is N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\CCCCCCCCCC[C@H]2CCC#N)cc1.
What is the InChIKey of N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is QVQKFTJVKOLAPM-YVURAWIMSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-19-14-16-21(17-15-19)28(26,27)25-24-22-13-9-7-5-3-2-4-6-8-11-20(22)12-10-18-23/h14-17,20,25H,2-13H2,1H3/b24-22+/t20-/m0/s1.
What are the key properties of N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 403.59 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 7195676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).