1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea

C20H24N2O6S — CID 122499848

IUPAC1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
SMILESCC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2C(O)CC4)CCC3)c1
InChIInChI=1S/C20H24N2O6S/c1-20(2,25)13-9-16(28-10-13)29(26,27)22-19(24)21-18-14-5-3-4-11(14)8-12-6-7-15(23)17(12)18/h8-10,15,23,25H,3-7H2,1-2H3,(H2,21,22,24)
InChIKeyBJMSWFYEIAQRGM-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.49
Rot. Bonds4

About 1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea

1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea (PubChem CID 122499848) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
PubChem CID122499848
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
SMILESCC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2C(O)CC4)CCC3)c1
InChIInChI=1S/C20H24N2O6S/c1-20(2,25)13-9-16(28-10-13)29(26,27)22-19(24)21-18-14-5-3-4-11(14)8-12-6-7-15(23)17(12)18/h8-10,15,23,25H,3-7H2,1-2H3,(H2,21,22,24)
InChIKeyBJMSWFYEIAQRGM-UHFFFAOYSA-N
XLogP2.49
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea?
The IUPAC name of 1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea (CID 122499848) is 1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea.
What is the SMILES notation for 1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea?
The canonical SMILES for 1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea is CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2C(O)CC4)CCC3)c1.
What is the InChIKey of 1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea?
The InChIKey is BJMSWFYEIAQRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-20(2,25)13-9-16(28-10-13)29(26,27)22-19(24)21-18-14-5-3-4-11(14)8-12-6-7-15(23)17(12)18/h8-10,15,23,25H,3-7H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea?
1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea has a molecular weight of 420.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea is sourced from PubChem (CID 122499848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).