1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea

C23H22N4O3S — CID 137403388

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C23H22N4O3S/c28-22(26-21-19-10-4-8-16(19)12-17-9-5-11-20(17)21)27-31(29,30)23-24-13-18(14-25-23)15-6-2-1-3-7-15/h1-3,6-7,12-14H,4-5,8-11H2,(H2,26,27,28)
InChIKeyQIDTWZMXOXYOEY-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.63
Rot. Bonds4

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea (PubChem CID 137403388) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea
PubChem CID137403388
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C23H22N4O3S/c28-22(26-21-19-10-4-8-16(19)12-17-9-5-11-20(17)21)27-31(29,30)23-24-13-18(14-25-23)15-6-2-1-3-7-15/h1-3,6-7,12-14H,4-5,8-11H2,(H2,26,27,28)
InChIKeyQIDTWZMXOXYOEY-UHFFFAOYSA-N
XLogP3.63
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(5-phenylpyrimidin-2-yl)sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea (CID 137403388) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ncc(-c2ccccc2)cn1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea?
The InChIKey is QIDTWZMXOXYOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c28-22(26-21-19-10-4-8-16(19)12-17-9-5-11-20(17)21)27-31(29,30)23-24-13-18(14-25-23)15-6-2-1-3-7-15/h1-3,6-7,12-14H,4-5,8-11H2,(H2,26,27,28).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea has a molecular weight of 434.52 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 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-(5-phenylpyrimidin-2-yl)sulfonylurea is sourced from PubChem (CID 137403388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).