deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea

C30H23F3N2O3S — CID 161100934

IUPACdeca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea
SMILESC=C=C=C=C=C=C=C=C=C.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O3S.C10H4/c21-20(22,23)14-6-3-7-15(11-14)29(27,28)25-19(26)24-18-16-8-1-4-12(16)10-13-5-2-9-17(13)18;1-3-5-7-9-10-8-6-4-2/h3,6-7,10-11H,1-2,4-5,8-9H2,(H2,24,25,26);1-2H2
InChIKeyUIKIXBKIPFCXHU-UHFFFAOYSA-N
MW548.59 g/mol
LogP6.24
Rot. Bonds3

About deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea

deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea (PubChem CID 161100934) has the molecular formula C30H23F3N2O3S and a molecular weight of 548.59 g/mol. Its IUPAC name is deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Namedeca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea
PubChem CID161100934
Molecular FormulaC30H23F3N2O3S
Molecular Weight548.59 g/mol
Exact Mass548.14
IUPAC Namedeca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea
SMILESC=C=C=C=C=C=C=C=C=C.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O3S.C10H4/c21-20(22,23)14-6-3-7-15(11-14)29(27,28)25-19(26)24-18-16-8-1-4-12(16)10-13-5-2-9-17(13)18;1-3-5-7-9-10-8-6-4-2/h3,6-7,10-11H,1-2,4-5,8-9H2,(H2,24,25,26);1-2H2
InChIKeyUIKIXBKIPFCXHU-UHFFFAOYSA-N
XLogP6.24
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea with MolForge

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Related Compounds

1-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 23548404
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CID 174171872
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
CID 122480628
1-cyclohexyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 154259938
1-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142490231
[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid
CID 163384508
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea
CID 122480744
1-(4,6-dimethylpyrimidin-5-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076553
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea
CID 137403388
1-[amino-[3-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453289
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
1-(5-aminopyrazin-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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Frequently Asked Questions

What is the IUPAC name of deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea?
The IUPAC name of deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea (CID 161100934) is deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea.
What is the SMILES notation for deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea?
The canonical SMILES for deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea is C=C=C=C=C=C=C=C=C=C.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea?
The InChIKey is UIKIXBKIPFCXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S.C10H4/c21-20(22,23)14-6-3-7-15(11-14)29(27,28)25-19(26)24-18-16-8-1-4-12(16)10-13-5-2-9-17(13)18;1-3-5-7-9-10-8-6-4-2/h3,6-7,10-11H,1-2,4-5,8-9H2,(H2,24,25,26);1-2H2.
What are the key properties of deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea?
deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea has a molecular weight of 548.59 g/mol, XLogP of 6.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea is sourced from PubChem (CID 161100934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).