1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

C47H48N8O6S2 — CID 145139536

IUPAC1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCC(c1ccc(C2CCc3c2cc2c(c3NC(=O)NS(=O)(=O)c3ccn(Cc4ccccc4)n3)CCC2)cc1)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C47H48N8O6S2/c1-29(55-25-23-43(51-55)63(60,61)53-46(56)48-44-37-13-5-10-33(37)26-34-11-6-14-38(34)44)31-16-18-32(19-17-31)36-20-21-40-41(36)27-35-12-7-15-39(35)45(40)49-47(57)52-62(58,59)42-22-24-54(50-42)28-30-8-3-2-4-9-30/h2-4,8-9,16-19,22-27,29,36H,5-7,10-15,20-21,28H2,1H3,(H2,48,53,56)(H2,49,52,57)
InChIKeyAFFVEYQLOXGGSS-UHFFFAOYSA-N
MW885.09 g/mol
LogP7.30
Rot. Bonds11

About 1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (PubChem CID 145139536) has the molecular formula C47H48N8O6S2 and a molecular weight of 885.09 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
PubChem CID145139536
Molecular FormulaC47H48N8O6S2
Molecular Weight885.09 g/mol
Exact Mass884.31
IUPAC Name1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCC(c1ccc(C2CCc3c2cc2c(c3NC(=O)NS(=O)(=O)c3ccn(Cc4ccccc4)n3)CCC2)cc1)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C47H48N8O6S2/c1-29(55-25-23-43(51-55)63(60,61)53-46(56)48-44-37-13-5-10-33(37)26-34-11-6-14-38(34)44)31-16-18-32(19-17-31)36-20-21-40-41(36)27-35-12-7-15-39(35)45(40)49-47(57)52-62(58,59)42-22-24-54(50-42)28-30-8-3-2-4-9-30/h2-4,8-9,16-19,22-27,29,36H,5-7,10-15,20-21,28H2,1H3,(H2,48,53,56)(H2,49,52,57)
InChIKeyAFFVEYQLOXGGSS-UHFFFAOYSA-N
XLogP7.30
TPSA186.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.09
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The IUPAC name of 1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (CID 145139536) is 1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.
What is the SMILES notation for 1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The canonical SMILES for 1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is CC(c1ccc(C2CCc3c2cc2c(c3NC(=O)NS(=O)(=O)c3ccn(Cc4ccccc4)n3)CCC2)cc1)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.
What is the InChIKey of 1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The InChIKey is AFFVEYQLOXGGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N8O6S2/c1-29(55-25-23-43(51-55)63(60,61)53-46(56)48-44-37-13-5-10-33(37)26-34-11-6-14-38(34)44)31-16-18-32(19-17-31)36-20-21-40-41(36)27-35-12-7-15-39(35)45(40)49-47(57)52-62(58,59)42-22-24-54(50-42)28-30-8-3-2-4-9-30/h2-4,8-9,16-19,22-27,29,36H,5-7,10-15,20-21,28H2,1H3,(H2,48,53,56)(H2,49,52,57).
What are the key properties of 1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea has a molecular weight of 885.09 g/mol, XLogP of 7.30, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-3-yl)sulfonyl-3-[1-[4-[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]ethyl]phenyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is sourced from PubChem (CID 145139536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).