1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea

C19H26F3N3O3S — CID 142529644

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCCNCCC(F)(F)F
InChIInChI=1S/C19H26F3N3O3S/c20-19(21,22)8-10-23-9-3-11-29(27,28)25-18(26)24-17-15-6-1-4-13(15)12-14-5-2-7-16(14)17/h12,23H,1-11H2,(H2,24,25,26)
InChIKeyYQZDDVZLSCGKIT-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.05
Rot. Bonds8

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea (PubChem CID 142529644) has the molecular formula C19H26F3N3O3S and a molecular weight of 433.50 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea
PubChem CID142529644
Molecular FormulaC19H26F3N3O3S
Molecular Weight433.50 g/mol
Exact Mass433.16
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCCNCCC(F)(F)F
InChIInChI=1S/C19H26F3N3O3S/c20-19(21,22)8-10-23-9-3-11-29(27,28)25-18(26)24-17-15-6-1-4-13(15)12-14-5-2-7-16(14)17/h12,23H,1-11H2,(H2,24,25,26)
InChIKeyYQZDDVZLSCGKIT-UHFFFAOYSA-N
XLogP3.05
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
CID 142529569
CID 175947056
CID 175947056
N-acetyl-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
CID 142529593
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea
CID 158385340
4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dipropylbutanamide
CID 142529615
1-[2-(dipropylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224273
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea
CID 137402992
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-hydroxybutylsulfamoyl)urea
CID 146394304
1-[(Z)-3-aminoprop-1-enyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2,2,2-trifluoroacetic acid
CID 175838171
1-[(E)-3-aminoprop-1-enyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2,2,2-trifluoroacetic acid
CID 175838123

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea (CID 142529644) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCCNCCC(F)(F)F.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea?
The InChIKey is YQZDDVZLSCGKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3S/c20-19(21,22)8-10-23-9-3-11-29(27,28)25-18(26)24-17-15-6-1-4-13(15)12-14-5-2-7-16(14)17/h12,23H,1-11H2,(H2,24,25,26).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea has a molecular weight of 433.50 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 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-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea is sourced from PubChem (CID 142529644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).