N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C13H16ClNO3S — CID 7222844

IUPACN-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C13H16ClNO3S/c1-9-2-3-11(7-12(9)14)15-13(16)6-10-4-5-19(17,18)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyOPWQSSRKWOAADX-JTQLQIEISA-N
MW301.80 g/mol
LogP2.41
Rot. Bonds3

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

N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7222844) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7222844
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C13H16ClNO3S/c1-9-2-3-11(7-12(9)14)15-13(16)6-10-4-5-19(17,18)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyOPWQSSRKWOAADX-JTQLQIEISA-N
XLogP2.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
CID 9047493
N-(3-chloro-4-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110859269
N-(3-chloro-4-methylphenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520493
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222854
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113165059
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 43806574
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 7222844) is N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is Cc1ccc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is OPWQSSRKWOAADX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-9-2-3-11(7-12(9)14)15-13(16)6-10-4-5-19(17,18)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 301.80 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7222844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).