(2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide

C26H24ClN3O4S — CID 140928593

About (2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide

(2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide (PubChem CID 140928593) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
• PubChem CID: 140928593
• Molecular Formula: C26H24ClN3O4S
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.12
• IUPAC Name: (2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
• SMILES: [C-]#[N+]c1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](C)[C@H](S(=O)(=O)N(C)C)[C@H]3c2ccccc2)cc1
• InChI: InChI=1S/C26H24ClN3O4S/c1-16-23(35(32,33)30(3)4)22(17-8-6-5-7-9-17)26(18-10-12-20(28-2)13-11-18)25(16,31)24-21(34-26)14-19(27)15-29-24/h5-16,22-23,31H,1,3-4H3/t16-,22-,23+,25-,26+/m1/s1
• InChIKey: MXAQAYCPYDIJHJ-RWGZJCOPSA-N
• XLogP: 4.45
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?

The IUPAC name of (2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide (CID 140928593) is (2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide.

What is the SMILES notation for (2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?

The canonical SMILES for (2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide is [C-]#[N+]c1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](C)[C@H](S(=O)(=O)N(C)C)[C@H]3c2ccccc2)cc1.

What is the InChIKey of (2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?

The InChIKey is MXAQAYCPYDIJHJ-RWGZJCOPSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-16-23(35(32,33)30(3)4)22(17-8-6-5-7-9-17)26(18-10-12-20(28-2)13-11-18)25(16,31)24-21(34-26)14-19(27)15-29-24/h5-16,22-23,31H,1,3-4H3/t16-,22-,23+,25-,26+/m1/s1.

What are the key properties of (2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?

(2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide has a molecular weight of 510.02 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide is sourced from PubChem (CID 140928593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).