N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane

C44H42ClN7O5S2 — CID 158884818

About N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane

N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane (PubChem CID 158884818) has the molecular formula C44H42ClN7O5S2 and a molecular weight of 848.45 g/mol. Its IUPAC name is N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane.

Molecular Properties

• Compound Name: N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane
• PubChem CID: 158884818
• Molecular Formula: C44H42ClN7O5S2
• Molecular Weight: 848.45 g/mol
• Exact Mass: 847.24
• IUPAC Name: N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCNC(=O)c3cccc(-c4ccc5c(c4)CC(=O)N5)c3)cc1)c1nnc(C)n1-2.S
• InChI: InChI=1S/C44H40ClN7O5S.H2S/c1-25-26(2)58-44-40(25)41(28-7-10-33(45)11-8-28)49-37(42-51-50-27(3)52(42)44)24-39(54)47-34-12-14-35(15-13-34)57-20-19-56-18-17-46-43(55)31-6-4-5-29(21-31)30-9-16-36-32(22-30)23-38(53)48-36;/h4-16,21-22,37H,17-20,23-24H2,1-3H3,(H,46,55)(H,47,54)(H,48,53);1H2/t37-;/m0./s1
• InChIKey: JDMMDXGGZZXJKN-JFRIYMKVSA-N
• XLogP: 7.93
• TPSA: 148.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.45
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane?

The IUPAC name of N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane (CID 158884818) is N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane.

What is the SMILES notation for N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane?

The canonical SMILES for N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCNC(=O)c3cccc(-c4ccc5c(c4)CC(=O)N5)c3)cc1)c1nnc(C)n1-2.S.

What is the InChIKey of N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane?

The InChIKey is JDMMDXGGZZXJKN-JFRIYMKVSA-N. The full InChI is InChI=1S/C44H40ClN7O5S.H2S/c1-25-26(2)58-44-40(25)41(28-7-10-33(45)11-8-28)49-37(42-51-50-27(3)52(42)44)24-39(54)47-34-12-14-35(15-13-34)57-20-19-56-18-17-46-43(55)31-6-4-5-29(21-31)30-9-16-36-32(22-30)23-38(53)48-36;/h4-16,21-22,37H,17-20,23-24H2,1-3H3,(H,46,55)(H,47,54)(H,48,53);1H2/t37-;/m0./s1.

What are the key properties of N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane?

N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane has a molecular weight of 848.45 g/mol, XLogP of 7.93, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[[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]acetyl]amino]phenoxy]ethoxy]ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)benzamide;sulfane is sourced from PubChem (CID 158884818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).