1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea

C17H25N3O4S — CID 146394304

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)NCCCCO
InChIInChI=1S/C17H25N3O4S/c21-10-2-1-9-18-25(23,24)20-17(22)19-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h11,18,21H,1-10H2,(H2,19,20,22)
InChIKeyAEDIYHKKKOEALS-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.39
Rot. Bonds7

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea (PubChem CID 146394304) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea
PubChem CID146394304
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)NCCCCO
InChIInChI=1S/C17H25N3O4S/c21-10-2-1-9-18-25(23,24)20-17(22)19-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h11,18,21H,1-10H2,(H2,19,20,22)
InChIKeyAEDIYHKKKOEALS-UHFFFAOYSA-N
XLogP1.39
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(4-hydroxybutylsulfamoyl)urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea (CID 146394304) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)NCCCCO.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea?
The InChIKey is AEDIYHKKKOEALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c21-10-2-1-9-18-25(23,24)20-17(22)19-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h11,18,21H,1-10H2,(H2,19,20,22).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea has a molecular weight of 367.47 g/mol, XLogP of 1.39, 7 rotatable bonds, 4 hydrogen bond donors, and 4 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-(4-hydroxybutylsulfamoyl)urea is sourced from PubChem (CID 146394304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).