(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone

C14H18ClNO4S — CID 129479352

IUPAC(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
SMILESC[C@H]1CCN(C(=O)[C@H](O)c2ccccc2Cl)CCS1(=O)=O
InChIInChI=1S/C14H18ClNO4S/c1-10-6-7-16(8-9-21(10,19)20)14(18)13(17)11-4-2-3-5-12(11)15/h2-5,10,13,17H,6-9H2,1H3/t10-,13+/m0/s1
InChIKeyVDJQACOPYZHAIK-GXFFZTMASA-N
MW331.82 g/mol
LogP1.41
Rot. Bonds2

About (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone

(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone (PubChem CID 129479352) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
PubChem CID129479352
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
SMILESC[C@H]1CCN(C(=O)[C@H](O)c2ccccc2Cl)CCS1(=O)=O
InChIInChI=1S/C14H18ClNO4S/c1-10-6-7-16(8-9-21(10,19)20)14(18)13(17)11-4-2-3-5-12(11)15/h2-5,10,13,17H,6-9H2,1H3/t10-,13+/m0/s1
InChIKeyVDJQACOPYZHAIK-GXFFZTMASA-N
XLogP1.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138377841
1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone
CID 121192970
1'-[(2S)-2-(2-chlorophenyl)-2-hydroxyacetyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 96571095
2-(2-chlorophenyl)-2-hydroxy-1-[4-(2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone
CID 45234075
methyl 4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]morpholine-2-carboxylate
CID 122132801
1-[4-[1-(2-chlorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43223681
(2R)-2-(2-chlorophenyl)-2-hydroxy-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone
CID 99946553
(4-fluoro-2-methylphenyl)-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 124624079
2-(2-chlorophenyl)-2-hydroxy-N-methylacetamide
CID 23548439
1-butyl-4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-2-one
CID 56709063
1-butyl-4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-2-one
CID 95211094
(2R)-2-(2-chlorophenyl)-1-[3-(4-fluorophenoxy)azetidin-1-yl]-2-hydroxyethanone
CID 99955291

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone (CID 129479352) is (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone is C[C@H]1CCN(C(=O)[C@H](O)c2ccccc2Cl)CCS1(=O)=O.
What is the InChIKey of (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The InChIKey is VDJQACOPYZHAIK-GXFFZTMASA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-10-6-7-16(8-9-21(10,19)20)14(18)13(17)11-4-2-3-5-12(11)15/h2-5,10,13,17H,6-9H2,1H3/t10-,13+/m0/s1.
What are the key properties of (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone has a molecular weight of 331.82 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 129479352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).