N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide

C22H35NO5SSi — CID 11775377

IUPACN-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C22H35NO5SSi/c1-15-9-11-16(12-10-15)29(24,25)23-17-13-14-18(28-30(7,8)21(2,3)4)20-19(17)26-22(5,6)27-20/h9-14,17-20,23H,1-8H3/t17-,18+,19+,20-/m1/s1
InChIKeyDKTOADYHPPVHLY-FUMNGEBKSA-N
MW453.68 g/mol
LogP4.12
Rot. Bonds5

About N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide

N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide (PubChem CID 11775377) has the molecular formula C22H35NO5SSi and a molecular weight of 453.68 g/mol. Its IUPAC name is N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide
PubChem CID11775377
Molecular FormulaC22H35NO5SSi
Molecular Weight453.68 g/mol
Exact Mass453.20
IUPAC NameN-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C22H35NO5SSi/c1-15-9-11-16(12-10-15)29(24,25)23-17-13-14-18(28-30(7,8)21(2,3)4)20-19(17)26-22(5,6)27-20/h9-14,17-20,23H,1-8H3/t17-,18+,19+,20-/m1/s1
InChIKeyDKTOADYHPPVHLY-FUMNGEBKSA-N
XLogP4.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.68
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(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
tert-butyl N-[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate
CID 56930254
N-[tert-butyl(dimethyl)silyl]-4-methylbenzenesulfonamide
CID 91736357
methyl (1R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-4-[(4-methylphenyl)sulfonylamino]cyclohex-2-ene-1-carboxylate
CID 15666491
[(3aR,4S,5S,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 11071047
(3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol
CID 11607251
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
[(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 101199948
N-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methylbenzenesulfonamide
CID 163216298
N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide
CID 10565716
N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 24894727
4-methyl-N-[(E)-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]benzenesulfonamide
CID 10906038

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide (CID 11775377) is N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is DKTOADYHPPVHLY-FUMNGEBKSA-N. The full InChI is InChI=1S/C22H35NO5SSi/c1-15-9-11-16(12-10-15)29(24,25)23-17-13-14-18(28-30(7,8)21(2,3)4)20-19(17)26-22(5,6)27-20/h9-14,17-20,23H,1-8H3/t17-,18+,19+,20-/m1/s1.
What are the key properties of N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide?
N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 453.68 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11775377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).