1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C21H20ClFN2O4S — CID 153337562

IUPAC1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)c1
InChIInChI=1S/C21H20ClFN2O4S/c1-11(26)12-8-9-17(23)18(10-12)30(28,29)25-21(27)24-20-15-6-2-4-13(15)19(22)14-5-3-7-16(14)20/h8-10H,2-7H2,1H3,(H2,24,25,27)
InChIKeyDIOFFZMOTYYVCE-UHFFFAOYSA-N
MW450.92 g/mol
LogP4.17
Rot. Bonds4

About 1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 153337562) has the molecular formula C21H20ClFN2O4S and a molecular weight of 450.92 g/mol. Its IUPAC name is 1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID153337562
Molecular FormulaC21H20ClFN2O4S
Molecular Weight450.92 g/mol
Exact Mass450.08
IUPAC Name1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)c1
InChIInChI=1S/C21H20ClFN2O4S/c1-11(26)12-8-9-17(23)18(10-12)30(28,29)25-21(27)24-20-15-6-2-4-13(15)19(22)14-5-3-7-16(14)20/h8-10H,2-7H2,1H3,(H2,24,25,27)
InChIKeyDIOFFZMOTYYVCE-UHFFFAOYSA-N
XLogP4.17
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 153337562) is 1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)c1.
What is the InChIKey of 1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is DIOFFZMOTYYVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4S/c1-11(26)12-8-9-17(23)18(10-12)30(28,29)25-21(27)24-20-15-6-2-4-13(15)19(22)14-5-3-7-16(14)20/h8-10H,2-7H2,1H3,(H2,24,25,27).
What are the key properties of 1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 450.92 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 153337562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).