1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea

C18H17F3N4O4S — CID 167304004

IUPAC1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea
SMILESO=C(Nc1nc2c(c3c1CCC3)CCC2)NS(=O)(=O)n1ccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O4S/c19-18(20,21)15(26)10-7-8-25(9-10)30(28,29)24-17(27)23-16-13-5-1-3-11(13)12-4-2-6-14(12)22-16/h7-9H,1-6H2,(H2,22,23,24,27)
InChIKeyKHAFQKSARUYLMI-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.52
Rot. Bonds4

About 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea

1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea (PubChem CID 167304004) has the molecular formula C18H17F3N4O4S and a molecular weight of 442.42 g/mol. Its IUPAC name is 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea.

Molecular Properties

Compound Name1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea
PubChem CID167304004
Molecular FormulaC18H17F3N4O4S
Molecular Weight442.42 g/mol
Exact Mass442.09
IUPAC Name1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea
SMILESO=C(Nc1nc2c(c3c1CCC3)CCC2)NS(=O)(=O)n1ccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O4S/c19-18(20,21)15(26)10-7-8-25(9-10)30(28,29)24-17(27)23-16-13-5-1-3-11(13)12-4-2-6-14(12)22-16/h7-9H,1-6H2,(H2,22,23,24,27)
InChIKeyKHAFQKSARUYLMI-UHFFFAOYSA-N
XLogP2.52
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea
CID 166572614
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea
CID 134189013
1-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]pyrrole-3-carboxylic acid
CID 23185534
1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 167303999
1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[[6-(ethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 167303924
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)urea
CID 146618549
2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049317
1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 167303899
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-1-ylsulfonylurea
CID 130356216
2-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 157030147
methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate
CID 134189008
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337

Frequently Asked Questions

What is the IUPAC name of 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea?
The IUPAC name of 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea (CID 167304004) is 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea.
What is the SMILES notation for 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea?
The canonical SMILES for 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea is O=C(Nc1nc2c(c3c1CCC3)CCC2)NS(=O)(=O)n1ccc(C(=O)C(F)(F)F)c1.
What is the InChIKey of 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea?
The InChIKey is KHAFQKSARUYLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O4S/c19-18(20,21)15(26)10-7-8-25(9-10)30(28,29)24-17(27)23-16-13-5-1-3-11(13)12-4-2-6-14(12)22-16/h7-9H,1-6H2,(H2,22,23,24,27).
What are the key properties of 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea?
1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea has a molecular weight of 442.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]sulfonylurea is sourced from PubChem (CID 167304004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).