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

C24H30N2O3S — CID 158385340

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCCCCc1ccccc1
InChIInChI=1S/C24H30N2O3S/c27-24(25-23-21-14-7-12-19(21)17-20-13-8-15-22(20)23)26-30(28,29)16-6-2-5-11-18-9-3-1-4-10-18/h1,3-4,9-10,17H,2,5-8,11-16H2,(H2,25,26,27)
InChIKeyYYQSYEXVMPNLCX-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.53
Rot. Bonds8

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea (PubChem CID 158385340) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea
PubChem CID158385340
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCCCCc1ccccc1
InChIInChI=1S/C24H30N2O3S/c27-24(25-23-21-14-7-12-19(21)17-20-13-8-15-22(20)23)26-30(28,29)16-6-2-5-11-18-9-3-1-4-10-18/h1,3-4,9-10,17H,2,5-8,11-16H2,(H2,25,26,27)
InChIKeyYYQSYEXVMPNLCX-UHFFFAOYSA-N
XLogP4.53
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154996662
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea
CID 158937407
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
CID 175947056
CID 175947056
1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224192
N-acetyl-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
CID 142529593
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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea
CID 142529644
1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 159281901
1-[2-[[benzyl(ethyl)amino]methyl]prop-2-enylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224142

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea (CID 158385340) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCCCCc1ccccc1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea?
The InChIKey is YYQSYEXVMPNLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c27-24(25-23-21-14-7-12-19(21)17-20-13-8-15-22(20)23)26-30(28,29)16-6-2-5-11-18-9-3-1-4-10-18/h1,3-4,9-10,17H,2,5-8,11-16H2,(H2,25,26,27).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea has a molecular weight of 426.58 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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-(5-phenylpentylsulfonyl)urea is sourced from PubChem (CID 158385340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).