1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone

C19H20ClNO4S — CID 121192970

IUPAC1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C19H20ClNO4S/c20-16-9-5-4-8-15(16)17-10-11-21(12-13-26(17,24)25)19(23)18(22)14-6-2-1-3-7-14/h1-9,17-18,22H,10-13H2
InChIKeyYIDHOUNWESWNRQ-UHFFFAOYSA-N
MW393.89 g/mol
LogP2.76
Rot. Bonds3

About 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone

1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone (PubChem CID 121192970) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone
PubChem CID121192970
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C19H20ClNO4S/c20-16-9-5-4-8-15(16)17-10-11-21(12-13-26(17,24)25)19(23)18(22)14-6-2-1-3-7-14/h1-9,17-18,22H,10-13H2
InChIKeyYIDHOUNWESWNRQ-UHFFFAOYSA-N
XLogP2.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 52.76
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]-(4-phenylphenyl)methanone
CID 121192839
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 121192880
1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 70718116
(2S)-1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 95861244
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2-methoxyphenyl)methanone
CID 121192796
5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 121192722
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylphenyl)methanone
CID 121192791
2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121192913
(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 129479352
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methylthiophen-2-yl)methanone
CID 119104448

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone (CID 121192970) is 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone is O=C(C(O)c1ccccc1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1.
What is the InChIKey of 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is YIDHOUNWESWNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c20-16-9-5-4-8-15(16)17-10-11-21(12-13-26(17,24)25)19(23)18(22)14-6-2-1-3-7-14/h1-9,17-18,22H,10-13H2.
What are the key properties of 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone?
1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 393.89 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 121192970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).