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

C13H16ClFN2O3S — CID 97228233

IUPAC2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
SMILESO=C(CNc1ccc(Cl)cc1F)NC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClFN2O3S/c14-10-1-2-12(11(15)5-10)16-7-13(18)17-6-9-3-4-21(19,20)8-9/h1-2,5,9,16H,3-4,6-8H2,(H,17,18)/t9-/m1/s1
InChIKeyPREMULIJDSNCMN-SECBINFHSA-N
MW334.80 g/mol
LogP1.44
Rot. Bonds5

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

2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide (PubChem CID 97228233) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
PubChem CID97228233
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
SMILESO=C(CNc1ccc(Cl)cc1F)NC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClFN2O3S/c14-10-1-2-12(11(15)5-10)16-7-13(18)17-6-9-3-4-21(19,20)8-9/h1-2,5,9,16H,3-4,6-8H2,(H,17,18)/t9-/m1/s1
InChIKeyPREMULIJDSNCMN-SECBINFHSA-N
XLogP1.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347
1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031989
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 97333341
N-(cyclopropylmethyl)-2-(2,5-dichloroanilino)acetamide
CID 28568189
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031961
3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide
CID 160778148
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide (CID 97228233) is 2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide is O=C(CNc1ccc(Cl)cc1F)NC[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The InChIKey is PREMULIJDSNCMN-SECBINFHSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c14-10-1-2-12(11(15)5-10)16-7-13(18)17-6-9-3-4-21(19,20)8-9/h1-2,5,9,16H,3-4,6-8H2,(H,17,18)/t9-/m1/s1.
What are the key properties of 2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide has a molecular weight of 334.80 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide is sourced from PubChem (CID 97228233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).