4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide

C43H37F4N3O6S2 — CID 121298466

IUPAC4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide
SMILESCOc1cccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)NC(=O)CCCN3C(=O)C(c4ccc(F)cc4F)=C(c4ccc(F)cc4F)C3=O)cc2)c1
InChIInChI=1S/C43H37F4N3O6S2/c1-56-32-8-5-7-29(23-32)27-49(21-22-57-33-9-3-2-4-10-33)26-28-12-16-34(17-13-28)58(54,55)48-39(51)11-6-20-50-42(52)40(35-18-14-30(44)24-37(35)46)41(43(50)53)36-19-15-31(45)25-38(36)47/h2-5,7-10,12-19,23-25H,6,11,20-22,26-27H2,1H3,(H,48,51)
InChIKeyXDTLNUXSBFVMMV-UHFFFAOYSA-N
MW831.91 g/mol
LogP7.61
Rot. Bonds17

About 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide

4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide (PubChem CID 121298466) has the molecular formula C43H37F4N3O6S2 and a molecular weight of 831.91 g/mol. Its IUPAC name is 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide.

Molecular Properties

Compound Name4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide
PubChem CID121298466
Molecular FormulaC43H37F4N3O6S2
Molecular Weight831.91 g/mol
Exact Mass831.21
IUPAC Name4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide
SMILESCOc1cccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)NC(=O)CCCN3C(=O)C(c4ccc(F)cc4F)=C(c4ccc(F)cc4F)C3=O)cc2)c1
InChIInChI=1S/C43H37F4N3O6S2/c1-56-32-8-5-7-29(23-32)27-49(21-22-57-33-9-3-2-4-10-33)26-28-12-16-34(17-13-28)58(54,55)48-39(51)11-6-20-50-42(52)40(35-18-14-30(44)24-37(35)46)41(43(50)53)36-19-15-31(45)25-38(36)47/h2-5,7-10,12-19,23-25H,6,11,20-22,26-27H2,1H3,(H,48,51)
InChIKeyXDTLNUXSBFVMMV-UHFFFAOYSA-N
XLogP7.61
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.91
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide?
The IUPAC name of 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide (CID 121298466) is 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide.
What is the SMILES notation for 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide?
The canonical SMILES for 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide is COc1cccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)NC(=O)CCCN3C(=O)C(c4ccc(F)cc4F)=C(c4ccc(F)cc4F)C3=O)cc2)c1.
What is the InChIKey of 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide?
The InChIKey is XDTLNUXSBFVMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37F4N3O6S2/c1-56-32-8-5-7-29(23-32)27-49(21-22-57-33-9-3-2-4-10-33)26-28-12-16-34(17-13-28)58(54,55)48-39(51)11-6-20-50-42(52)40(35-18-14-30(44)24-37(35)46)41(43(50)53)36-19-15-31(45)25-38(36)47/h2-5,7-10,12-19,23-25H,6,11,20-22,26-27H2,1H3,(H,48,51).
What are the key properties of 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide?
4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide has a molecular weight of 831.91 g/mol, XLogP of 7.61, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide is sourced from PubChem (CID 121298466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).