2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide

C13H16ClNO5S — CID 46398674

IUPAC2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(N(C(=O)CCl)C2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C13H16ClNO5S/c1-20-10-4-2-3-9(5-10)15(13(17)6-14)11-7-21(18,19)8-12(11)16/h2-5,11-12,16H,6-8H2,1H3
InChIKeySLHOGXXRCOKLNB-UHFFFAOYSA-N
MW333.79 g/mol
LogP0.42
Rot. Bonds4

About 2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide

2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide (PubChem CID 46398674) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide
PubChem CID46398674
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(N(C(=O)CCl)C2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C13H16ClNO5S/c1-20-10-4-2-3-9(5-10)15(13(17)6-14)11-7-21(18,19)8-12(11)16/h2-5,11-12,16H,6-8H2,1H3
InChIKeySLHOGXXRCOKLNB-UHFFFAOYSA-N
XLogP0.42
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-Dioxido-2,3-dihydro-3-thienyl)-N-(3-methoxyphenyl)acetamide
CID 2920331
8-(2-Chloropropanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112984
N-ethyl-N-(2-hydroxy-3sulfopropyl)-3-methoxylaniline
CID 12049628
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide
CID 43859560
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide
CID 27396508
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide
CID 27396509
4-(2-Fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol
CID 80220687
4-(4-Fluoro-3-methoxyanilino)-1,1-dioxothiolan-3-ol
CID 113640810
4-(3-Fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol
CID 114263004
3-{3-Chloro-4-[(3-methoxyphenyl)amino]-2,5-dioxoazolinyl}thiolane-1,1-dione
CID 16461801
3-(N-Ethyl-3-methoxyanilino)-2-hydroxy-1-propanesulfonic acid sodium salt
CID 44134709
5-Chloro-3-(3-methoxyphenyl)-1,3-thiazolidin-4-one
CID 53636060

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide (CID 46398674) is 2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide is COc1cccc(N(C(=O)CCl)C2CS(=O)(=O)CC2O)c1.
What is the InChIKey of 2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide?
The InChIKey is SLHOGXXRCOKLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-20-10-4-2-3-9(5-10)15(13(17)6-14)11-7-21(18,19)8-12(11)16/h2-5,11-12,16H,6-8H2,1H3.
What are the key properties of 2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide?
2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide has a molecular weight of 333.79 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 46398674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).