1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea

C36H47FN6O8S2 — CID 137402964

IUPAC1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)CC2CC(=O)NC(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)C2)c1NC(=O)NS(=O)(=O)C1CCCC(=O)N1
InChIInChI=1S/C36H47FN6O8S2/c1-19(2)27-17-24(37)18-28(34(27)41-36(47)42-52(48,49)31-12-6-11-29(44)38-31)20(3)13-21-14-30(45)39-32(15-21)53(50,51)43-35(46)40-33-25-9-4-7-22(25)16-23-8-5-10-26(23)33/h16-21,31-32H,4-15H2,1-3H3,(H,38,44)(H,39,45)(H2,40,43,46)(H2,41,42,47)
InChIKeyZAPBEVYLWXNIFS-UHFFFAOYSA-N
MW774.94 g/mol
LogP4.50
Rot. Bonds10

About 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea

1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea (PubChem CID 137402964) has the molecular formula C36H47FN6O8S2 and a molecular weight of 774.94 g/mol. Its IUPAC name is 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea
PubChem CID137402964
Molecular FormulaC36H47FN6O8S2
Molecular Weight774.94 g/mol
Exact Mass774.29
IUPAC Name1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)CC2CC(=O)NC(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)C2)c1NC(=O)NS(=O)(=O)C1CCCC(=O)N1
InChIInChI=1S/C36H47FN6O8S2/c1-19(2)27-17-24(37)18-28(34(27)41-36(47)42-52(48,49)31-12-6-11-29(44)38-31)20(3)13-21-14-30(45)39-32(15-21)53(50,51)43-35(46)40-33-25-9-4-7-22(25)16-23-8-5-10-26(23)33/h16-21,31-32H,4-15H2,1-3H3,(H,38,44)(H,39,45)(H2,40,43,46)(H2,41,42,47)
InChIKeyZAPBEVYLWXNIFS-UHFFFAOYSA-N
XLogP4.50
TPSA208.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.94
LogP ≤ 54.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea with MolForge

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Launch Full Analysis

Related Compounds

1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 137403093
1-[2,6-di(propan-2-yl)phenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea
CID 137402945
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-2-ylsulfonylurea
CID 137403631
1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea;1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3-oxocyclohexyl)sulfonylurea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(3-oxocyclohexyl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-oxocyclohexyl)sulfonylurea
CID 157454215
1-(1-acetyl-4-oxoazetidin-2-yl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea;1-(1-acetyl-4-oxoazetidin-2-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;1-(1-acetyl-4-oxoazetidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1-acetyl-4-oxoazetidin-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-oxo-1-(2,2,2-trifluoroethyl)azetidin-2-yl]sulfonylurea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-oxo-1-(2,2,2-trifluoroethyl)azetidin-2-yl]sulfonylurea
CID 158794547
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
CID 137404121
1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea
CID 155120921
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-[[2-methoxyethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[[2-methoxyethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonylurea
CID 162036273
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-oxo-1-(2,2,2-trifluoroethyl)azetidin-2-yl]sulfonylurea
CID 137402427
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
CID 175947001
CID 175947001
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea
CID 155224223

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea?
The IUPAC name of 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea (CID 137402964) is 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea is CC(C)c1cc(F)cc(C(C)CC2CC(=O)NC(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)C2)c1NC(=O)NS(=O)(=O)C1CCCC(=O)N1.
What is the InChIKey of 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea?
The InChIKey is ZAPBEVYLWXNIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FN6O8S2/c1-19(2)27-17-24(37)18-28(34(27)41-36(47)42-52(48,49)31-12-6-11-29(44)38-31)20(3)13-21-14-30(45)39-32(15-21)53(50,51)43-35(46)40-33-25-9-4-7-22(25)16-23-8-5-10-26(23)33/h16-21,31-32H,4-15H2,1-3H3,(H,38,44)(H,39,45)(H2,40,43,46)(H2,41,42,47).
What are the key properties of 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea?
1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea has a molecular weight of 774.94 g/mol, XLogP of 4.50, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6-oxopiperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea is sourced from PubChem (CID 137402964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).