1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone

C14H18ClNO4S — CID 102884762

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESCOc1ccc(C(=O)CN2CCS(=O)(=O)CC2C)cc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-10-9-21(18,19)6-5-16(10)8-13(17)11-3-4-14(20-2)12(15)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyKPSNIFCVEJDTOC-UHFFFAOYSA-N
MW331.82 g/mol
LogP1.65
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone

1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 102884762) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
PubChem CID102884762
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESCOc1ccc(C(=O)CN2CCS(=O)(=O)CC2C)cc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-10-9-21(18,19)6-5-16(10)8-13(17)11-3-4-14(20-2)12(15)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyKPSNIFCVEJDTOC-UHFFFAOYSA-N
XLogP1.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone with MolForge

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43228414
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 102884752
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102884646
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone
CID 102884656
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
1-(3-chloro-4-methoxyphenyl)-2-morpholin-4-ylethanone
CID 43227712
1-(3-chloro-4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052845
1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 43796996
1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione
CID 62928596
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)propan-1-one
CID 104926801
1-(3-chloro-4-methoxyphenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81204171

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone (CID 102884762) is 1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone is COc1ccc(C(=O)CN2CCS(=O)(=O)CC2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is KPSNIFCVEJDTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-10-9-21(18,19)6-5-16(10)8-13(17)11-3-4-14(20-2)12(15)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 331.82 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 102884762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).