1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea

C16H24N2O3S — CID 71969170

IUPAC1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea
SMILESCC(CCS(C)(=O)=O)NC(=O)NCc1ccc2c(c1)CCC2
InChIInChI=1S/C16H24N2O3S/c1-12(8-9-22(2,20)21)18-16(19)17-11-13-6-7-14-4-3-5-15(14)10-13/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H2,17,18,19)
InChIKeyLDFWVVMBRCFOOO-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.80
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea

1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea (PubChem CID 71969170) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea
PubChem CID71969170
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea
SMILESCC(CCS(C)(=O)=O)NC(=O)NCc1ccc2c(c1)CCC2
InChIInChI=1S/C16H24N2O3S/c1-12(8-9-22(2,20)21)18-16(19)17-11-13-6-7-14-4-3-5-15(14)10-13/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H2,17,18,19)
InChIKeyLDFWVVMBRCFOOO-UHFFFAOYSA-N
XLogP1.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea (CID 71969170) is 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea is CC(CCS(C)(=O)=O)NC(=O)NCc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea?
The InChIKey is LDFWVVMBRCFOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12(8-9-22(2,20)21)18-16(19)17-11-13-6-7-14-4-3-5-15(14)10-13/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea?
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea has a molecular weight of 324.45 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea is sourced from PubChem (CID 71969170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).