2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide

C30H31ClN6O4S2 — CID 174286148

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide (PubChem CID 174286148) has the molecular formula C30H31ClN6O4S2 and a molecular weight of 639.20 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide
• PubChem CID: 174286148
• Molecular Formula: C30H31ClN6O4S2
• Molecular Weight: 639.20 g/mol
• Exact Mass: 638.15
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide
• SMILES: COc1ccc(/C=C/S(=O)(=O)NCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1
• InChI: InChI=1S/C30H31ClN6O4S2/c1-18-19(2)42-30-27(18)28(22-7-9-23(31)10-8-22)34-25(29-36-35-20(3)37(29)30)17-26(38)32-14-15-33-43(39,40)16-13-21-5-11-24(41-4)12-6-21/h5-13,16,25,33H,14-15,17H2,1-4H3,(H,32,38)/b16-13+/t25-/m0/s1
• InChIKey: MICLNGMMPOEMTC-BEWKRWDNSA-N
• XLogP: 4.90
• TPSA: 127.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.20
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide (CID 174286148) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide is COc1ccc(/C=C/S(=O)(=O)NCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide?

The InChIKey is MICLNGMMPOEMTC-BEWKRWDNSA-N. The full InChI is InChI=1S/C30H31ClN6O4S2/c1-18-19(2)42-30-27(18)28(22-7-9-23(31)10-8-22)34-25(29-36-35-20(3)37(29)30)17-26(38)32-14-15-33-43(39,40)16-13-21-5-11-24(41-4)12-6-21/h5-13,16,25,33H,14-15,17H2,1-4H3,(H,32,38)/b16-13+/t25-/m0/s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide?

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide has a molecular weight of 639.20 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 174286148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).