N-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide

C35H44N2O3SSi — CID 90681898

IUPACN-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide
SMILESC=CC[C@@H]1[C@@H]2[C@@H](C/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@H]2C)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H44N2O3SSi/c1-7-14-31-33(40-42(35(4,5)6,29-15-10-8-11-16-29)30-17-12-9-13-18-30)24-27-23-32(26(3)34(27)31)36-37-41(38,39)28-21-19-25(2)20-22-28/h7-13,15-22,26-27,31,33-34,37H,1,14,23-24H2,2-6H3/b36-32-/t26-,27+,31+,33-,34+/m1/s1
InChIKeyJVWWAWIDJXEWSF-NVKWPQGZSA-N
MW600.90 g/mol
LogP6.44
Rot. Bonds9

About N-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide

N-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 90681898) has the molecular formula C35H44N2O3SSi and a molecular weight of 600.90 g/mol. Its IUPAC name is N-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID90681898
Molecular FormulaC35H44N2O3SSi
Molecular Weight600.90 g/mol
Exact Mass600.28
IUPAC NameN-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide
SMILESC=CC[C@@H]1[C@@H]2[C@@H](C/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@H]2C)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H44N2O3SSi/c1-7-14-31-33(40-42(35(4,5)6,29-15-10-8-11-16-29)30-17-12-9-13-18-30)24-27-23-32(26(3)34(27)31)36-37-41(38,39)28-21-19-25(2)20-22-28/h7-13,15-22,26-27,31,33-34,37H,1,14,23-24H2,2-6H3/b36-32-/t26-,27+,31+,33-,34+/m1/s1
InChIKeyJVWWAWIDJXEWSF-NVKWPQGZSA-N
XLogP6.44
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.90
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide (CID 90681898) is N-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide is C=CC[C@@H]1[C@@H]2[C@@H](C/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@H]2C)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of N-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is JVWWAWIDJXEWSF-NVKWPQGZSA-N. The full InChI is InChI=1S/C35H44N2O3SSi/c1-7-14-31-33(40-42(35(4,5)6,29-15-10-8-11-16-29)30-17-12-9-13-18-30)24-27-23-32(26(3)34(27)31)36-37-41(38,39)28-21-19-25(2)20-22-28/h7-13,15-22,26-27,31,33-34,37H,1,14,23-24H2,2-6H3/b36-32-/t26-,27+,31+,33-,34+/m1/s1.
What are the key properties of N-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide?
N-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 600.90 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,3aS,5R,6R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 90681898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).