1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one

C22H22ClF2N3O4S — CID 121193075

IUPAC1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one
SMILESO=C(CN1CCN(c2ccc(F)c(F)c2)C1=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C22H22ClF2N3O4S/c23-17-4-2-1-3-16(17)20-7-8-26(11-12-33(20,31)32)21(29)14-27-9-10-28(22(27)30)15-5-6-18(24)19(25)13-15/h1-6,13,20H,7-12,14H2
InChIKeyDMBGBOYOLQEPEJ-UHFFFAOYSA-N
MW497.95 g/mol
LogP3.25
Rot. Bonds4

About 1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one

1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one (PubChem CID 121193075) has the molecular formula C22H22ClF2N3O4S and a molecular weight of 497.95 g/mol. Its IUPAC name is 1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one
PubChem CID121193075
Molecular FormulaC22H22ClF2N3O4S
Molecular Weight497.95 g/mol
Exact Mass497.10
IUPAC Name1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one
SMILESO=C(CN1CCN(c2ccc(F)c(F)c2)C1=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C22H22ClF2N3O4S/c23-17-4-2-1-3-16(17)20-7-8-26(11-12-33(20,31)32)21(29)14-27-9-10-28(22(27)30)15-5-6-18(24)19(25)13-15/h1-6,13,20H,7-12,14H2
InChIKeyDMBGBOYOLQEPEJ-UHFFFAOYSA-N
XLogP3.25
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one?
The IUPAC name of 1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one (CID 121193075) is 1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one.
What is the SMILES notation for 1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one?
The canonical SMILES for 1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one is O=C(CN1CCN(c2ccc(F)c(F)c2)C1=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1.
What is the InChIKey of 1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one?
The InChIKey is DMBGBOYOLQEPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O4S/c23-17-4-2-1-3-16(17)20-7-8-26(11-12-33(20,31)32)21(29)14-27-9-10-28(22(27)30)15-5-6-18(24)19(25)13-15/h1-6,13,20H,7-12,14H2.
What are the key properties of 1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one?
1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one has a molecular weight of 497.95 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one is sourced from PubChem (CID 121193075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).