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

C25H27FN4O5S — CID 176900348

IUPAC1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC2CCC(Nc3c(NS(=O)(=O)Cc4ccccc4)c(=O)c3=O)CC2)cc1F
InChIInChI=1S/C25H27FN4O5S/c1-15-7-8-19(13-20(15)26)29-25(33)28-18-11-9-17(10-12-18)27-21-22(24(32)23(21)31)30-36(34,35)14-16-5-3-2-4-6-16/h2-8,13,17-18,27,30H,9-12,14H2,1H3,(H2,28,29,33)
InChIKeyITMWAJOOBPOROZ-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.22
Rot. Bonds8

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

1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 176900348) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID176900348
Molecular FormulaC25H27FN4O5S
Molecular Weight514.58 g/mol
Exact Mass514.17
IUPAC Name1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC2CCC(Nc3c(NS(=O)(=O)Cc4ccccc4)c(=O)c3=O)CC2)cc1F
InChIInChI=1S/C25H27FN4O5S/c1-15-7-8-19(13-20(15)26)29-25(33)28-18-11-9-17(10-12-18)27-21-22(24(32)23(21)31)30-36(34,35)14-16-5-3-2-4-6-16/h2-8,13,17-18,27,30H,9-12,14H2,1H3,(H2,28,29,33)
InChIKeyITMWAJOOBPOROZ-UHFFFAOYSA-N
XLogP3.22
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-methylphenyl)urea?
The IUPAC name of 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-(3-fluoro-4-methylphenyl)urea (CID 176900348) is 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)NC2CCC(Nc3c(NS(=O)(=O)Cc4ccccc4)c(=O)c3=O)CC2)cc1F.
What is the InChIKey of 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is ITMWAJOOBPOROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-15-7-8-19(13-20(15)26)29-25(33)28-18-11-9-17(10-12-18)27-21-22(24(32)23(21)31)30-36(34,35)14-16-5-3-2-4-6-16/h2-8,13,17-18,27,30H,9-12,14H2,1H3,(H2,28,29,33).
What are the key properties of 1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-(3-fluoro-4-methylphenyl)urea?
1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 514.58 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 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-methylphenyl)urea is sourced from PubChem (CID 176900348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).