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

C17H24N2O3S — CID 142529699

IUPAC1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCCC(C)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C17H24N2O3S/c1-3-11(2)23(21,22)19-17(20)18-16-14-8-4-6-12(14)10-13-7-5-9-15(13)16/h10-11H,3-9H2,1-2H3,(H2,18,19,20)
InChIKeyBOSBRIDNROJZOA-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.91
Rot. Bonds4

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

1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 142529699) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID142529699
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCCC(C)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C17H24N2O3S/c1-3-11(2)23(21,22)19-17(20)18-16-14-8-4-6-12(14)10-13-7-5-9-15(13)16/h10-11H,3-9H2,1-2H3,(H2,18,19,20)
InChIKeyBOSBRIDNROJZOA-UHFFFAOYSA-N
XLogP2.91
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-methylpent-1-enyl]sulfonylurea
CID 155007218
1-[1-(benzylamino)propan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224180
1-[4-[benzyl(ethyl)amino]butan-2-ylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224247
1-[1-[benzyl(methyl)amino]ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529555
CID 175947030
CID 175947030
1-[3-(dipropylamino)-2-methylpropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529580
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea
CID 122480722
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
1-[2-(dipropylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224273
1-[2-(dimethylamino)propylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2-N,2-N-dimethylpropane-1,2-diamine
CID 165103016
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 142529699) is 1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CCC(C)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is BOSBRIDNROJZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-3-11(2)23(21,22)19-17(20)18-16-14-8-4-6-12(14)10-13-7-5-9-15(13)16/h10-11H,3-9H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 336.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 142529699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).