1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea

C25H24F4N4O6S — CID 176900357

IUPAC1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCC(Nc2c(NS(=O)(=O)Cc3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C25H24F4N4O6S/c26-18-12-17(10-11-19(18)39-25(27,28)29)32-24(36)31-16-8-6-15(7-9-16)30-20-21(23(35)22(20)34)33-40(37,38)13-14-4-2-1-3-5-14/h1-5,10-12,15-16,30,33H,6-9,13H2,(H2,31,32,36)
InChIKeyKBDIJOZJLDLVSR-UHFFFAOYSA-N
MW584.55 g/mol
LogP3.81
Rot. Bonds9

About 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea

1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea (PubChem CID 176900357) has the molecular formula C25H24F4N4O6S and a molecular weight of 584.55 g/mol. Its IUPAC name is 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea
PubChem CID176900357
Molecular FormulaC25H24F4N4O6S
Molecular Weight584.55 g/mol
Exact Mass584.14
IUPAC Name1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCC(Nc2c(NS(=O)(=O)Cc3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C25H24F4N4O6S/c26-18-12-17(10-11-19(18)39-25(27,28)29)32-24(36)31-16-8-6-15(7-9-16)30-20-21(23(35)22(20)34)33-40(37,38)13-14-4-2-1-3-5-14/h1-5,10-12,15-16,30,33H,6-9,13H2,(H2,31,32,36)
InChIKeyKBDIJOZJLDLVSR-UHFFFAOYSA-N
XLogP3.81
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.55
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea (CID 176900357) is 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCC(Nc2c(NS(=O)(=O)Cc3ccccc3)c(=O)c2=O)CC1.
What is the InChIKey of 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea?
The InChIKey is KBDIJOZJLDLVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O6S/c26-18-12-17(10-11-19(18)39-25(27,28)29)32-24(36)31-16-8-6-15(7-9-16)30-20-21(23(35)22(20)34)33-40(37,38)13-14-4-2-1-3-5-14/h1-5,10-12,15-16,30,33H,6-9,13H2,(H2,31,32,36).
What are the key properties of 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea?
1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea has a molecular weight of 584.55 g/mol, XLogP of 3.81, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 176900357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).