ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate

C46H52N4O16S4 — CID 160550778

IUPACethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](N)[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.CCOC(=O)C1=C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](N=[N+]=[N-])[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H25N3O8S2.C23H27NO8S2/c1-4-32-23(27)17-13-20(33-35(28,29)18-9-5-15(2)6-10-18)22(25-26-24)21(14-17)34-36(30,31)19-11-7-16(3)8-12-19;1-4-30-23(25)17-13-20(31-33(26,27)18-9-5-15(2)6-10-18)22(24)21(14-17)32-34(28,29)19-11-7-16(3)8-12-19/h5-13,20-22H,4,14H2,1-3H3;5-13,20-22H,4,14,24H2,1-3H3/t2*20-,21+,22-/m00/s1
InChIKeyQYAQNYXFNVZPRF-SBTSCYGGSA-N
MW1045.20 g/mol
LogP6.10
Rot. Bonds17

About ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate

ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate (PubChem CID 160550778) has the molecular formula C46H52N4O16S4 and a molecular weight of 1045.20 g/mol. Its IUPAC name is ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
PubChem CID160550778
Molecular FormulaC46H52N4O16S4
Molecular Weight1045.20 g/mol
Exact Mass1044.23
IUPAC Nameethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](N)[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.CCOC(=O)C1=C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](N=[N+]=[N-])[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H25N3O8S2.C23H27NO8S2/c1-4-32-23(27)17-13-20(33-35(28,29)18-9-5-15(2)6-10-18)22(25-26-24)21(14-17)34-36(30,31)19-11-7-16(3)8-12-19;1-4-30-23(25)17-13-20(31-33(26,27)18-9-5-15(2)6-10-18)22(24)21(14-17)32-34(28,29)19-11-7-16(3)8-12-19/h5-13,20-22H,4,14H2,1-3H3;5-13,20-22H,4,14,24H2,1-3H3/t2*20-,21+,22-/m00/s1
InChIKeyQYAQNYXFNVZPRF-SBTSCYGGSA-N
XLogP6.10
TPSA300.86 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.20
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 24888969
ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 24889142
ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59650090
ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate
CID 139417088
ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate;ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 157363483
tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 118041838
ethyl (3R,4S,5R)-5-azido-4-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 175674410
ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate
CID 101056300
(2S,3S,4R,5R)-3-azido-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolane-2-carboxylic acid
CID 10832159
[(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 46223635
3-azidopropyl 4-methylbenzenesulfonate
CID 10753505
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate (CID 160550778) is ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](N)[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.CCOC(=O)C1=C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](N=[N+]=[N-])[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate?
The InChIKey is QYAQNYXFNVZPRF-SBTSCYGGSA-N. The full InChI is InChI=1S/C23H25N3O8S2.C23H27NO8S2/c1-4-32-23(27)17-13-20(33-35(28,29)18-9-5-15(2)6-10-18)22(25-26-24)21(14-17)34-36(30,31)19-11-7-16(3)8-12-19;1-4-30-23(25)17-13-20(31-33(26,27)18-9-5-15(2)6-10-18)22(24)21(14-17)32-34(28,29)19-11-7-16(3)8-12-19/h5-13,20-22H,4,14H2,1-3H3;5-13,20-22H,4,14,24H2,1-3H3/t2*20-,21+,22-/m00/s1.
What are the key properties of ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate?
ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate has a molecular weight of 1045.20 g/mol, XLogP of 6.10, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate is sourced from PubChem (CID 160550778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).