1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea

C23H27ClN2O5S — CID 153337559

IUPAC1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea
SMILESCC(C)(O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)ccc1CO
InChIInChI=1S/C23H27ClN2O5S/c1-23(2,29)19-11-14(10-9-13(19)12-27)32(30,31)26-22(28)25-21-17-7-3-5-15(17)20(24)16-6-4-8-18(16)21/h9-11,27,29H,3-8,12H2,1-2H3,(H2,25,26,28)
InChIKeyTVGLAUHGIMNQLW-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.55
Rot. Bonds5

About 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea

1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea (PubChem CID 153337559) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea
PubChem CID153337559
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea
SMILESCC(C)(O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)ccc1CO
InChIInChI=1S/C23H27ClN2O5S/c1-23(2,29)19-11-14(10-9-13(19)12-27)32(30,31)26-22(28)25-21-17-7-3-5-15(17)20(24)16-6-4-8-18(16)21/h9-11,27,29H,3-8,12H2,1-2H3,(H2,25,26,28)
InChIKeyTVGLAUHGIMNQLW-UHFFFAOYSA-N
XLogP3.55
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea?
The IUPAC name of 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea (CID 153337559) is 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea?
The canonical SMILES for 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea is CC(C)(O)c1cc(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)ccc1CO.
What is the InChIKey of 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea?
The InChIKey is TVGLAUHGIMNQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-23(2,29)19-11-14(10-9-13(19)12-27)32(30,31)26-22(28)25-21-17-7-3-5-15(17)20(24)16-6-4-8-18(16)21/h9-11,27,29H,3-8,12H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea?
1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea has a molecular weight of 479.00 g/mol, XLogP of 3.55, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea is sourced from PubChem (CID 153337559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).