1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea

C23H26N2O5S — CID 155578059

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc2c(o1)[C@H]1CC[C@H](C1)C2O
InChIInChI=1S/C23H26N2O5S/c26-21-14-7-8-15(10-14)22-18(21)11-19(30-22)31(28,29)25-23(27)24-20-16-5-1-3-12(16)9-13-4-2-6-17(13)20/h9,11,14-15,21,26H,1-8,10H2,(H2,24,25,27)/t14-,15+,21?/m1/s1
InChIKeyYQFJBVDKUSZLNY-OIYBAANXSA-N
MW442.54 g/mol
LogP3.70
Rot. Bonds3

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea (PubChem CID 155578059) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea
PubChem CID155578059
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc2c(o1)[C@H]1CC[C@H](C1)C2O
InChIInChI=1S/C23H26N2O5S/c26-21-14-7-8-15(10-14)22-18(21)11-19(30-22)31(28,29)25-23(27)24-20-16-5-1-3-12(16)9-13-4-2-6-17(13)20/h9,11,14-15,21,26H,1-8,10H2,(H2,24,25,27)/t14-,15+,21?/m1/s1
InChIKeyYQFJBVDKUSZLNY-OIYBAANXSA-N
XLogP3.70
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea (CID 155578059) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc2c(o1)[C@H]1CC[C@H](C1)C2O.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea?
The InChIKey is YQFJBVDKUSZLNY-OIYBAANXSA-N. The full InChI is InChI=1S/C23H26N2O5S/c26-21-14-7-8-15(10-14)22-18(21)11-19(30-22)31(28,29)25-23(27)24-20-16-5-1-3-12(16)9-13-4-2-6-17(13)20/h9,11,14-15,21,26H,1-8,10H2,(H2,24,25,27)/t14-,15+,21?/m1/s1.
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea has a molecular weight of 442.54 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea is sourced from PubChem (CID 155578059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).