N-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide

C23H40N2O5SSi — CID 164675486

IUPACN-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide
SMILESCOCO[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]1(C)CCC/C1=N\NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H40N2O5SSi/c1-18-11-13-19(14-12-18)31(26,27)25-24-20-10-9-15-23(20,5)21(29-17-28-6)16-30-32(7,8)22(2,3)4/h11-14,21,25H,9-10,15-17H2,1-8H3/b24-20+/t21-,23+/m0/s1
InChIKeyOWSSNJAWDGKDNN-SOTKTIDJSA-N
MW484.74 g/mol
LogP4.83
Rot. Bonds10

About N-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 164675486) has the molecular formula C23H40N2O5SSi and a molecular weight of 484.74 g/mol. Its IUPAC name is N-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide
PubChem CID164675486
Molecular FormulaC23H40N2O5SSi
Molecular Weight484.74 g/mol
Exact Mass484.24
IUPAC NameN-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide
SMILESCOCO[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]1(C)CCC/C1=N\NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H40N2O5SSi/c1-18-11-13-19(14-12-18)31(26,27)25-24-20-10-9-15-23(20,5)21(29-17-28-6)16-30-32(7,8)22(2,3)4/h11-14,21,25H,9-10,15-17H2,1-8H3/b24-20+/t21-,23+/m0/s1
InChIKeyOWSSNJAWDGKDNN-SOTKTIDJSA-N
XLogP4.83
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.74
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
CID 134927468
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 11115356
N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
N-[(E)-(2,2-dibenzylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 10343547
N-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methylbenzenesulfonamide
CID 163216298
N-[(Z)-[4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-1-ylidene]amino]-4-methylbenzenesulfonamide
CID 23539545
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
(3Z)-4,7,7-trimethyl-3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 6374487
N-[(E)-[(1R,4S,7R)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-4-methylbenzenesulfonamide
CID 98518220
4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide
CID 5465868
[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate
CID 140752000

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide (CID 164675486) is N-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide is COCO[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]1(C)CCC/C1=N\NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is OWSSNJAWDGKDNN-SOTKTIDJSA-N. The full InChI is InChI=1S/C23H40N2O5SSi/c1-18-11-13-19(14-12-18)31(26,27)25-24-20-10-9-15-23(20,5)21(29-17-28-6)16-30-32(7,8)22(2,3)4/h11-14,21,25H,9-10,15-17H2,1-8H3/b24-20+/t21-,23+/m0/s1.
What are the key properties of N-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 484.74 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2-methylcyclopentylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 164675486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).