1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C26H35N3O3S — CID 155224247

IUPAC1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCCN(CCC(C)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2)Cc1ccccc1
InChIInChI=1S/C26H35N3O3S/c1-3-29(18-20-9-5-4-6-10-20)16-15-19(2)33(31,32)28-26(30)27-25-23-13-7-11-21(23)17-22-12-8-14-24(22)25/h4-6,9-10,17,19H,3,7-8,11-16,18H2,1-2H3,(H2,27,28,30)
InChIKeyFJNNAPJLOHUXAP-UHFFFAOYSA-N
MW469.65 g/mol
LogP4.42
Rot. Bonds9

About 1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 155224247) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID155224247
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCCN(CCC(C)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2)Cc1ccccc1
InChIInChI=1S/C26H35N3O3S/c1-3-29(18-20-9-5-4-6-10-20)16-15-19(2)33(31,32)28-26(30)27-25-23-13-7-11-21(23)17-22-12-8-14-24(22)25/h4-6,9-10,17,19H,3,7-8,11-16,18H2,1-2H3,(H2,27,28,30)
InChIKeyFJNNAPJLOHUXAP-UHFFFAOYSA-N
XLogP4.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea
CID 158937407
1-[1-[benzyl(methyl)amino]ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529555
1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224180
1-[2-[[benzyl(ethyl)amino]methyl]prop-2-enylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224142
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699
1-[3-(dipropylamino)-2-methylpropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529580
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-[(E)-3-methylpent-1-enyl]sulfonylurea
CID 155007218
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea
CID 158385340
1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224192
N-ethyl-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-propylacetamide
CID 147887689
1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 130356320

Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 155224247) is 1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CCN(CCC(C)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2)Cc1ccccc1.
What is the InChIKey of 1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is FJNNAPJLOHUXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-3-29(18-20-9-5-4-6-10-20)16-15-19(2)33(31,32)28-26(30)27-25-23-13-7-11-21(23)17-22-12-8-14-24(22)25/h4-6,9-10,17,19H,3,7-8,11-16,18H2,1-2H3,(H2,27,28,30).
What are the key properties of 1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 469.65 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 155224247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).