3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione

C16H18ClNO8S — CID 139695118

IUPAC3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione
SMILESCOc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CC(CO)N(OC)C2=O)c1Cl
InChIInChI=1S/C16H18ClNO8S/c1-25-15-11(27(3,23)24)5-4-9(13(15)17)14(21)12-10(20)6-8(7-19)18(26-2)16(12)22/h4-5,8,12,19H,6-7H2,1-3H3
InChIKeyJHRRJNHBSMPZMK-UHFFFAOYSA-N
MW419.84 g/mol
LogP0.27
Rot. Bonds6

About 3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione

3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione (PubChem CID 139695118) has the molecular formula C16H18ClNO8S and a molecular weight of 419.84 g/mol. Its IUPAC name is 3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione.

Molecular Properties

Compound Name3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione
PubChem CID139695118
Molecular FormulaC16H18ClNO8S
Molecular Weight419.84 g/mol
Exact Mass419.04
IUPAC Name3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione
SMILESCOc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CC(CO)N(OC)C2=O)c1Cl
InChIInChI=1S/C16H18ClNO8S/c1-25-15-11(27(3,23)24)5-4-9(13(15)17)14(21)12-10(20)6-8(7-19)18(26-2)16(12)22/h4-5,8,12,19H,6-7H2,1-3H3
InChIKeyJHRRJNHBSMPZMK-UHFFFAOYSA-N
XLogP0.27
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione
CID 54455763
(2-chloro-3-methoxy-4-methylsulfonylphenyl)-(3-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54027672
2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione
CID 54350123
ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate
CID 174413637
2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
CID 162565130
(2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate
CID 3818264
2-methoxy-3-methylsulfonylbenzamide
CID 70437297
2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene
CID 22011430
3,4-dichloro-N-(3-hydroxypropyl)-2-methoxybenzenesulfonamide
CID 39847484
2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid
CID 11172758
4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 23282348
1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol
CID 117438463

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione?
The IUPAC name of 3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione (CID 139695118) is 3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione.
What is the SMILES notation for 3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione?
The canonical SMILES for 3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione is COc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CC(CO)N(OC)C2=O)c1Cl.
What is the InChIKey of 3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione?
The InChIKey is JHRRJNHBSMPZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO8S/c1-25-15-11(27(3,23)24)5-4-9(13(15)17)14(21)12-10(20)6-8(7-19)18(26-2)16(12)22/h4-5,8,12,19H,6-7H2,1-3H3.
What are the key properties of 3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione?
3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione has a molecular weight of 419.84 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione is sourced from PubChem (CID 139695118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).