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

C19H26N2O7S — CID 10906038

IUPAC4-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
SMILESCc1ccc(S(=O)(=O)N/N=C/C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C19H26N2O7S/c1-11-6-8-12(9-7-11)29(22,23)21-20-10-13-14-15(26-18(2,3)25-14)16-17(24-13)28-19(4,5)27-16/h6-10,13-17,21H,1-5H3/b20-10+/t13?,14-,15-,16+,17+/m0/s1
InChIKeyXRLLDECGQNNBFD-LALZDREWSA-N
MW426.49 g/mol
LogP1.66
Rot. Bonds4

About 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

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 (PubChem CID 10906038) has the molecular formula C19H26N2O7S and a molecular weight of 426.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID10906038
Molecular FormulaC19H26N2O7S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Name4-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
SMILESCc1ccc(S(=O)(=O)N/N=C/C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C19H26N2O7S/c1-11-6-8-12(9-7-11)29(22,23)21-20-10-13-14-15(26-18(2,3)25-14)16-17(24-13)28-19(4,5)27-16/h6-10,13-17,21H,1-5H3/b20-10+/t13?,14-,15-,16+,17+/m0/s1
InChIKeyXRLLDECGQNNBFD-LALZDREWSA-N
XLogP1.66
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
[(6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 169438641
[(2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 59721089
[(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea
CID 10496721
[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl 4-methylbenzenesulfonate
CID 12897389
(1S,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-methylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 7165511
4-methyl-N-[(E)-oxolan-3-ylmethylideneamino]benzenesulfonamide
CID 170633196
(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbaldehyde
CID 11242348
[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 14889030
1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methylphenyl)sulfonylurea
CID 68940288
[(1R,2S,6R,8S,9R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methylbenzenesulfonate
CID 100909035

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N/N=C/C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1.
What is the InChIKey of 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?
The InChIKey is XRLLDECGQNNBFD-LALZDREWSA-N. The full InChI is InChI=1S/C19H26N2O7S/c1-11-6-8-12(9-7-11)29(22,23)21-20-10-13-14-15(26-18(2,3)25-14)16-17(24-13)28-19(4,5)27-16/h6-10,13-17,21H,1-5H3/b20-10+/t13?,14-,15-,16+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 426.49 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10906038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).