2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one

C18H26N2O2S — CID 23385193

IUPAC2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one
SMILESCCCC(C)(OC)C(NSc1ccccc1)C1C=CC(=O)N1C
InChIInChI=1S/C18H26N2O2S/c1-5-13-18(2,22-4)17(15-11-12-16(21)20(15)3)19-23-14-9-7-6-8-10-14/h6-12,15,17,19H,5,13H2,1-4H3
InChIKeyRSQQOAYTWMXUIQ-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.25
Rot. Bonds8

About 2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one

2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one (PubChem CID 23385193) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one
PubChem CID23385193
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one
SMILESCCCC(C)(OC)C(NSc1ccccc1)C1C=CC(=O)N1C
InChIInChI=1S/C18H26N2O2S/c1-5-13-18(2,22-4)17(15-11-12-16(21)20(15)3)19-23-14-9-7-6-8-10-14/h6-12,15,17,19H,5,13H2,1-4H3
InChIKeyRSQQOAYTWMXUIQ-UHFFFAOYSA-N
XLogP3.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one?
The IUPAC name of 2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one (CID 23385193) is 2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one?
The canonical SMILES for 2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one is CCCC(C)(OC)C(NSc1ccccc1)C1C=CC(=O)N1C.
What is the InChIKey of 2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one?
The InChIKey is RSQQOAYTWMXUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-5-13-18(2,22-4)17(15-11-12-16(21)20(15)3)19-23-14-9-7-6-8-10-14/h6-12,15,17,19H,5,13H2,1-4H3.
What are the key properties of 2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one?
2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one has a molecular weight of 334.49 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 23385193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).