1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea

C20H25N3O4S — CID 166572614

IUPAC1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea
SMILESCC(C)(C)c1coc(S(=O)(=O)NC(=O)Nc2nc3c(c4c2CCC4)CCC3)c1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)12-10-17(27-11-12)28(25,26)23-19(24)22-18-15-8-4-6-13(15)14-7-5-9-16(14)21-18/h10-11H,4-9H2,1-3H3,(H2,21,22,23,24)
InChIKeyFDPQEQLQVYNPDZ-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.46
Rot. Bonds3

About 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea

1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea (PubChem CID 166572614) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea
PubChem CID166572614
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea
SMILESCC(C)(C)c1coc(S(=O)(=O)NC(=O)Nc2nc3c(c4c2CCC4)CCC3)c1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)12-10-17(27-11-12)28(25,26)23-19(24)22-18-15-8-4-6-13(15)14-7-5-9-16(14)21-18/h10-11H,4-9H2,1-3H3,(H2,21,22,23,24)
InChIKeyFDPQEQLQVYNPDZ-UHFFFAOYSA-N
XLogP3.46
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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
1-furo[2,3-f][1]benzofuran-4-yl-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
CID 122499932
sodium;1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea;hydride
CID 172875133
2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate
CID 177261495
1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 167303970
1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154662170
methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate
CID 170717762
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
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-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl)urea
CID 134258190

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-(4-tert-butylfuran-2-yl)sulfonylurea?
The IUPAC name of 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea (CID 166572614) is 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea.
What is the SMILES notation for 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea?
The canonical SMILES for 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea is CC(C)(C)c1coc(S(=O)(=O)NC(=O)Nc2nc3c(c4c2CCC4)CCC3)c1.
What is the InChIKey of 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea?
The InChIKey is FDPQEQLQVYNPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(2,3)12-10-17(27-11-12)28(25,26)23-19(24)22-18-15-8-4-6-13(15)14-7-5-9-16(14)21-18/h10-11H,4-9H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea?
1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea has a molecular weight of 403.50 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4-tert-butylfuran-2-yl)sulfonylurea is sourced from PubChem (CID 166572614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).