3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide

C17H16ClFN2O4S — CID 110305568

IUPAC3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H16ClFN2O4S/c18-14-10-12(6-7-15(14)19)21-17(23)11-20-16(22)8-9-26(24,25)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,20,22)(H,21,23)
InChIKeyFPMQHVKRMOYRRG-UHFFFAOYSA-N
MW398.84 g/mol
LogP2.40
Rot. Bonds7

About 3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide

3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide (PubChem CID 110305568) has the molecular formula C17H16ClFN2O4S and a molecular weight of 398.84 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide
PubChem CID110305568
Molecular FormulaC17H16ClFN2O4S
Molecular Weight398.84 g/mol
Exact Mass398.05
IUPAC Name3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H16ClFN2O4S/c18-14-10-12(6-7-15(14)19)21-17(23)11-20-16(22)8-9-26(24,25)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,20,22)(H,21,23)
InChIKeyFPMQHVKRMOYRRG-UHFFFAOYSA-N
XLogP2.40
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-anilino-2-oxoethyl)-3-(3-chlorophenyl)sulfonylpropanamide
CID 110624241
3-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)propanamide
CID 17310097
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(2-methylphenyl)-4-oxobutanamide
CID 110625454
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-(3-chlorophenyl)propanamide
CID 110625415
N-(3-chloro-4-fluorophenyl)-2-(3-phenylpropylsulfonylamino)acetamide
CID 110285381
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-oxo-5-thiophen-2-ylpentanamide
CID 110305588
3-(4-chlorophenyl)sulfonyl-N-naphthalen-2-ylpropanamide
CID 2902895
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
N-(2-amino-2-oxoethyl)-3-(benzenesulfonyl)propanamide
CID 9295458
N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 42766016
3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid
CID 50985332

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide (CID 110305568) is 3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide is O=C(CCS(=O)(=O)c1ccccc1)NCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide?
The InChIKey is FPMQHVKRMOYRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O4S/c18-14-10-12(6-7-15(14)19)21-17(23)11-20-16(22)8-9-26(24,25)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,20,22)(H,21,23).
What are the key properties of 3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide?
3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide has a molecular weight of 398.84 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 110305568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).