[4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate

C60H58N8O21S4 — CID 155659645

IUPAC[4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OC(COCC(Oc3ccc(NC(=O)Nc4ccc(OS(C)(=O)=O)cc4)cc3)Oc3ccc(NC(=O)Nc4ccc(OS(C)(=O)=O)cc4)cc3)Oc3ccc(NC(=O)Nc4ccc(OS(C)(=O)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H58N8O21S4/c1-90(73,74)86-51-29-13-43(14-30-51)65-57(69)61-39-5-21-47(22-6-39)82-55(83-48-23-7-40(8-24-48)62-58(70)66-44-15-31-52(32-16-44)87-91(2,75)76)37-81-38-56(84-49-25-9-41(10-26-49)63-59(71)67-45-17-33-53(34-18-45)88-92(3,77)78)85-50-27-11-42(12-28-50)64-60(72)68-46-19-35-54(36-20-46)89-93(4,79)80/h5-36,55-56H,37-38H2,1-4H3,(H2,61,65,69)(H2,62,66,70)(H2,63,67,71)(H2,64,68,72)
InChIKeyGNJVMLROOSDJHV-UHFFFAOYSA-N
MW1355.43 g/mol
LogP9.90
Rot. Bonds28

About [4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate

[4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate (PubChem CID 155659645) has the molecular formula C60H58N8O21S4 and a molecular weight of 1355.43 g/mol. Its IUPAC name is [4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate
PubChem CID155659645
Molecular FormulaC60H58N8O21S4
Molecular Weight1355.43 g/mol
Exact Mass1354.26
IUPAC Name[4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OC(COCC(Oc3ccc(NC(=O)Nc4ccc(OS(C)(=O)=O)cc4)cc3)Oc3ccc(NC(=O)Nc4ccc(OS(C)(=O)=O)cc4)cc3)Oc3ccc(NC(=O)Nc4ccc(OS(C)(=O)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H58N8O21S4/c1-90(73,74)86-51-29-13-43(14-30-51)65-57(69)61-39-5-21-47(22-6-39)82-55(83-48-23-7-40(8-24-48)62-58(70)66-44-15-31-52(32-16-44)87-91(2,75)76)37-81-38-56(84-49-25-9-41(10-26-49)63-59(71)67-45-17-33-53(34-18-45)88-92(3,77)78)85-50-27-11-42(12-28-50)64-60(72)68-46-19-35-54(36-20-46)89-93(4,79)80/h5-36,55-56H,37-38H2,1-4H3,(H2,61,65,69)(H2,62,66,70)(H2,63,67,71)(H2,64,68,72)
InChIKeyGNJVMLROOSDJHV-UHFFFAOYSA-N
XLogP9.90
TPSA384.15 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001355.43
LogP ≤ 59.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate with MolForge

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Related Compounds

[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536657
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate
CID 155661523
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 175961695
1,3-bis(4-methoxyphenyl)urea
CID 139045428
3-oxo-N-(4-propan-2-yloxyphenyl)butanamide
CID 28969935
[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate
CID 153074122
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536703
bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate
CID 155659611

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate?
The IUPAC name of [4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate (CID 155659645) is [4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate?
The canonical SMILES for [4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OC(COCC(Oc3ccc(NC(=O)Nc4ccc(OS(C)(=O)=O)cc4)cc3)Oc3ccc(NC(=O)Nc4ccc(OS(C)(=O)=O)cc4)cc3)Oc3ccc(NC(=O)Nc4ccc(OS(C)(=O)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate?
The InChIKey is GNJVMLROOSDJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58N8O21S4/c1-90(73,74)86-51-29-13-43(14-30-51)65-57(69)61-39-5-21-47(22-6-39)82-55(83-48-23-7-40(8-24-48)62-58(70)66-44-15-31-52(32-16-44)87-91(2,75)76)37-81-38-56(84-49-25-9-41(10-26-49)63-59(71)67-45-17-33-53(34-18-45)88-92(3,77)78)85-50-27-11-42(12-28-50)64-60(72)68-46-19-35-54(36-20-46)89-93(4,79)80/h5-36,55-56H,37-38H2,1-4H3,(H2,61,65,69)(H2,62,66,70)(H2,63,67,71)(H2,64,68,72).
What are the key properties of [4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate?
[4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate has a molecular weight of 1355.43 g/mol, XLogP of 9.90, 28 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate is sourced from PubChem (CID 155659645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).