N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide

C13H16ClNO4S2 — CID 9046130

IUPACN-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C13H16ClNO4S2/c1-19-12-3-2-9(6-11(12)14)15-13(16)7-20-10-4-5-21(17,18)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyMVIGWJPZYAIRHU-SNVBAGLBSA-N
MW349.86 g/mol
LogP2.21
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide

N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide (PubChem CID 9046130) has the molecular formula C13H16ClNO4S2 and a molecular weight of 349.86 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
PubChem CID9046130
Molecular FormulaC13H16ClNO4S2
Molecular Weight349.86 g/mol
Exact Mass349.02
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C13H16ClNO4S2/c1-19-12-3-2-9(6-11(12)14)15-13(16)7-20-10-4-5-21(17,18)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyMVIGWJPZYAIRHU-SNVBAGLBSA-N
XLogP2.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9043887
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetamide
CID 9370015
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272
N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]acetamide
CID 109001681
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9269143
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9042669
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide
CID 9044427
N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115488
N-(3-chloro-4-methoxyphenyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 2959650
4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide
CID 9047770
4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
CID 63651416
N-(3-chloro-4-methoxyphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110859521

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide (CID 9046130) is N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide is COc1ccc(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The InChIKey is MVIGWJPZYAIRHU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16ClNO4S2/c1-19-12-3-2-9(6-11(12)14)15-13(16)7-20-10-4-5-21(17,18)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide has a molecular weight of 349.86 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide is sourced from PubChem (CID 9046130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).