4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide

C59H69F6N9O11S4 — CID 130361535

About 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide

4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide (PubChem CID 130361535) has the molecular formula C59H69F6N9O11S4 and a molecular weight of 1322.51 g/mol. Its IUPAC name is 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
• PubChem CID: 130361535
• Molecular Formula: C59H69F6N9O11S4
• Molecular Weight: 1322.51 g/mol
• Exact Mass: 1321.39
• IUPAC Name: 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
• SMILES: COCCN(C)S(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCS(=O)(=O)CC4)c(CN4CCN(S(=O)(=O)c5ccc(NCC#Cc6cc7c(NC8CCS(=O)(=O)CC8)cccc7n6CC(F)(F)F)c(OC)c5)CC4)ccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C59H69F6N9O11S4/c1-70(28-29-83-2)88(79,80)46-13-15-51(55(36-46)84-3)66-23-7-9-45-35-49-54(74(45)40-59(63,64)65)17-12-41(57(49)69-43-20-32-87(77,78)33-21-43)38-71-24-26-72(27-25-71)89(81,82)47-14-16-52(56(37-47)85-4)67-22-6-8-44-34-48-50(68-42-18-30-86(75,76)31-19-42)10-5-11-53(48)73(44)39-58(60,61)62/h5,10-17,34-37,42-43,66-69H,18-33,38-40H2,1-4H3
• InChIKey: RVFNRFPVMXFKJC-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 231.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.51
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?

The IUPAC name of 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide (CID 130361535) is 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?

The canonical SMILES for 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide is COCCN(C)S(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCS(=O)(=O)CC4)c(CN4CCN(S(=O)(=O)c5ccc(NCC#Cc6cc7c(NC8CCS(=O)(=O)CC8)cccc7n6CC(F)(F)F)c(OC)c5)CC4)ccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?

The InChIKey is RVFNRFPVMXFKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H69F6N9O11S4/c1-70(28-29-83-2)88(79,80)46-13-15-51(55(36-46)84-3)66-23-7-9-45-35-49-54(74(45)40-59(63,64)65)17-12-41(57(49)69-43-20-32-87(77,78)33-21-43)38-71-24-26-72(27-25-71)89(81,82)47-14-16-52(56(37-47)85-4)67-22-6-8-44-34-48-50(68-42-18-30-86(75,76)31-19-42)10-5-11-53(48)73(44)39-58(60,61)62/h5,10-17,34-37,42-43,66-69H,18-33,38-40H2,1-4H3.

What are the key properties of 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?

4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 1322.51 g/mol, XLogP of 7.42, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-5-[[4-[4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylpiperazin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 130361535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).