N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide

C22H26N2O6S — CID 45378579

IUPACN-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O6S/c1-15-9-11-17(12-10-15)31(25,26)24-23-13-18-19(27-14-16-7-5-4-6-8-16)20-21(28-18)30-22(2,3)29-20/h4-13,18-21,24H,14H2,1-3H3/b23-13-/t18-,19+,20-,21-/m1/s1
InChIKeyHNFBZPCVKOQRCF-SIQUXSCZSA-N
MW446.53 g/mol
LogP2.72
Rot. Bonds7

About N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide

N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 45378579) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID45378579
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC NameN-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O6S/c1-15-9-11-17(12-10-15)31(25,26)24-23-13-18-19(27-14-16-7-5-4-6-8-16)20-21(28-18)30-22(2,3)29-20/h4-13,18-21,24H,14H2,1-3H3/b23-13-/t18-,19+,20-,21-/m1/s1
InChIKeyHNFBZPCVKOQRCF-SIQUXSCZSA-N
XLogP2.72
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(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
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
CID 101471911
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(3aR,5R,6S,6aR)-5-[(E)-2-ethenylsulfonylethenyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 53253614
1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
CID 11512177
N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 11153748
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene-phenylsulfanium chloride
CID 10319190
(NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide
CID 134836776
[(E)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-4-enyl] methanesulfonate
CID 11647262
(1S,2R,6R,8R,9S)-8-[(Z)-2-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10675836
[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 23258730

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide (CID 45378579) is N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C\[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is HNFBZPCVKOQRCF-SIQUXSCZSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-15-9-11-17(12-10-15)31(25,26)24-23-13-18-19(27-14-16-7-5-4-6-8-16)20-21(28-18)30-22(2,3)29-20/h4-13,18-21,24H,14H2,1-3H3/b23-13-/t18-,19+,20-,21-/m1/s1.
What are the key properties of N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide?
N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 446.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 45378579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).