2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide

C12H16ClFN2O3S — CID 2226135

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide
SMILESCCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H16ClFN2O3S/c1-3-6-15-12(17)8-16(20(2,18)19)9-4-5-11(14)10(13)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,15,17)
InChIKeySFLJLEDMGQEGDE-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.77
Rot. Bonds6

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide (PubChem CID 2226135) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide
PubChem CID2226135
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide
SMILESCCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H16ClFN2O3S/c1-3-6-15-12(17)8-16(20(2,18)19)9-4-5-11(14)10(13)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,15,17)
InChIKeySFLJLEDMGQEGDE-UHFFFAOYSA-N
XLogP1.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-ethoxypropyl)acetamide
CID 126411249
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30245911
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2228271
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-phenylacetamide
CID 1260653
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132682718
N-(3-chloro-4-fluorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
CID 1290563
ethyl 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetate
CID 2219448
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100507062
2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132628599
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100513630
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30245927
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94012819

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide (CID 2226135) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide is CCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide?
The InChIKey is SFLJLEDMGQEGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-3-6-15-12(17)8-16(20(2,18)19)9-4-5-11(14)10(13)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,15,17).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide has a molecular weight of 322.79 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide is sourced from PubChem (CID 2226135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).