N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine

C15H28N2O2S — CID 106717726

IUPACN-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccn(CCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C15H28N2O2S/c1-14(2,3)16-11-13-7-8-17(12-13)9-10-20(18,19)15(4,5)6/h7-8,12,16H,9-11H2,1-6H3
InChIKeyWJAWUMCPZAXUDI-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.59
Rot. Bonds5

About N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine

N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine (PubChem CID 106717726) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
PubChem CID106717726
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC NameN-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccn(CCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C15H28N2O2S/c1-14(2,3)16-11-13-7-8-17(12-13)9-10-20(18,19)15(4,5)6/h7-8,12,16H,9-11H2,1-6H3
InChIKeyWJAWUMCPZAXUDI-UHFFFAOYSA-N
XLogP2.59
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine (CID 106717726) is N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccn(CCS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is WJAWUMCPZAXUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-14(2,3)16-11-13-7-8-17(12-13)9-10-20(18,19)15(4,5)6/h7-8,12,16H,9-11H2,1-6H3.
What are the key properties of N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 300.47 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 106717726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).