4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one

C17H21ClN2O4S — CID 119104462

IUPAC4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one
SMILESCN1CC(C(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)CC1=O
InChIInChI=1S/C17H21ClN2O4S/c1-19-11-12(10-16(19)21)17(22)20-7-6-15(25(23,24)9-8-20)13-4-2-3-5-14(13)18/h2-5,12,15H,6-11H2,1H3
InChIKeyQDQLUGNHZBKQBV-UHFFFAOYSA-N
MW384.89 g/mol
LogP1.51
Rot. Bonds2

About 4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one

4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one (PubChem CID 119104462) has the molecular formula C17H21ClN2O4S and a molecular weight of 384.89 g/mol. Its IUPAC name is 4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one
PubChem CID119104462
Molecular FormulaC17H21ClN2O4S
Molecular Weight384.89 g/mol
Exact Mass384.09
IUPAC Name4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one
SMILESCN1CC(C(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)CC1=O
InChIInChI=1S/C17H21ClN2O4S/c1-19-11-12(10-16(19)21)17(22)20-7-6-15(25(23,24)9-8-20)13-4-2-3-5-14(13)18/h2-5,12,15H,6-11H2,1H3
InChIKeyQDQLUGNHZBKQBV-UHFFFAOYSA-N
XLogP1.51
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one (CID 119104462) is 4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one is CN1CC(C(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)CC1=O.
What is the InChIKey of 4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one?
The InChIKey is QDQLUGNHZBKQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4S/c1-19-11-12(10-16(19)21)17(22)20-7-6-15(25(23,24)9-8-20)13-4-2-3-5-14(13)18/h2-5,12,15H,6-11H2,1H3.
What are the key properties of 4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one?
4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one has a molecular weight of 384.89 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 119104462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).