5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

C16H19ClN2O4S — CID 121192722

IUPAC5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)N1
InChIInChI=1S/C16H19ClN2O4S/c17-12-4-2-1-3-11(12)14-7-8-19(9-10-24(14,22)23)16(21)13-5-6-15(20)18-13/h1-4,13-14H,5-10H2,(H,18,20)
InChIKeyJDAUPMSUZKYRMS-UHFFFAOYSA-N
MW370.86 g/mol
LogP1.31
Rot. Bonds2

About 5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (PubChem CID 121192722) has the molecular formula C16H19ClN2O4S and a molecular weight of 370.86 g/mol. Its IUPAC name is 5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
PubChem CID121192722
Molecular FormulaC16H19ClN2O4S
Molecular Weight370.86 g/mol
Exact Mass370.08
IUPAC Name5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)N1
InChIInChI=1S/C16H19ClN2O4S/c17-12-4-2-1-3-11(12)14-7-8-19(9-10-24(14,22)23)16(21)13-5-6-15(20)18-13/h1-4,13-14H,5-10H2,(H,18,20)
InChIKeyJDAUPMSUZKYRMS-UHFFFAOYSA-N
XLogP1.31
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2-methoxyphenyl)methanone
CID 121192796
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053726
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone
CID 121192906
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-phenylphenyl)methanone
CID 121192839
1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone
CID 121192970
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121192913
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 121192880
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 119104461
(5S)-5-[4-(2,6-dichlorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 9299449
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylphenyl)methanone
CID 121192791

Frequently Asked Questions

What is the IUPAC name of 5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (CID 121192722) is 5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is O=C1CCC(C(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)N1.
What is the InChIKey of 5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The InChIKey is JDAUPMSUZKYRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4S/c17-12-4-2-1-3-11(12)14-7-8-19(9-10-24(14,22)23)16(21)13-5-6-15(20)18-13/h1-4,13-14H,5-10H2,(H,18,20).
What are the key properties of 5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one has a molecular weight of 370.86 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 121192722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).