3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate

C56H53ClN12O14S2 — CID 158239848

About 3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate

3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate (PubChem CID 158239848) has the molecular formula C56H53ClN12O14S2 and a molecular weight of 1217.70 g/mol. Its IUPAC name is 3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate.

Molecular Properties

• Compound Name: 3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate
• PubChem CID: 158239848
• Molecular Formula: C56H53ClN12O14S2
• Molecular Weight: 1217.70 g/mol
• Exact Mass: 1216.29
• IUPAC Name: 3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate
• SMILES: CCC1CC(O)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CCC1CC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H26N6O7S.C21H23N5O3S.C7H4ClNO4/c1-3-18-14-21(41-28(35)40-20-8-6-19(7-9-20)34(36)37)15-23(18)26-31-30-25-16-29-27-24(33(25)26)12-13-32(27)42(38,39)22-10-4-17(2)5-11-22;1-3-14-10-15(27)11-17(14)20-24-23-19-12-22-21-18(26(19)20)8-9-25(21)30(28,29)16-6-4-13(2)5-7-16;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h4-13,16,18,21,23H,3,14-15H2,1-2H3;4-9,12,14-15,17,27H,3,10-11H2,1-2H3;1-4H
• InChIKey: GFKHSGXHVDEMGQ-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 332.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.70
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?

The IUPAC name of 3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate (CID 158239848) is 3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate.

What is the SMILES notation for 3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?

The canonical SMILES for 3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate is CCC1CC(O)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CCC1CC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?

The InChIKey is GFKHSGXHVDEMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O7S.C21H23N5O3S.C7H4ClNO4/c1-3-18-14-21(41-28(35)40-20-8-6-19(7-9-20)34(36)37)15-23(18)26-31-30-25-16-29-27-24(33(25)26)12-13-32(27)42(38,39)22-10-4-17(2)5-11-22;1-3-14-10-15(27)11-17(14)20-24-23-19-12-22-21-18(26(19)20)8-9-25(21)30(28,29)16-6-4-13(2)5-7-16;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h4-13,16,18,21,23H,3,14-15H2,1-2H3;4-9,12,14-15,17,27H,3,10-11H2,1-2H3;1-4H.

What are the key properties of 3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?

3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate has a molecular weight of 1217.70 g/mol, XLogP of 10.24, 13 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 158239848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).