2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide

C23H20Cl2FN3O4S — CID 59021695

IUPAC2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide
SMILESNC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20Cl2FN3O4S/c24-19-11-6-15(12-20(19)25)13-21(23(27)31)28-22(30)14-29(17-9-7-16(26)8-10-17)34(32,33)18-4-2-1-3-5-18/h1-12,21H,13-14H2,(H2,27,31)(H,28,30)
InChIKeyHPMPSCSIQNHXJF-UHFFFAOYSA-N
MW524.40 g/mol
LogP3.54
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide

2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide (PubChem CID 59021695) has the molecular formula C23H20Cl2FN3O4S and a molecular weight of 524.40 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide
PubChem CID59021695
Molecular FormulaC23H20Cl2FN3O4S
Molecular Weight524.40 g/mol
Exact Mass523.05
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide
SMILESNC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20Cl2FN3O4S/c24-19-11-6-15(12-20(19)25)13-21(23(27)31)28-22(30)14-29(17-9-7-16(26)8-10-17)34(32,33)18-4-2-1-3-5-18/h1-12,21H,13-14H2,(H2,27,31)(H,28,30)
InChIKeyHPMPSCSIQNHXJF-UHFFFAOYSA-N
XLogP3.54
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide (CID 59021695) is 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide is NC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide?
The InChIKey is HPMPSCSIQNHXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O4S/c24-19-11-6-15(12-20(19)25)13-21(23(27)31)28-22(30)14-29(17-9-7-16(26)8-10-17)34(32,33)18-4-2-1-3-5-18/h1-12,21H,13-14H2,(H2,27,31)(H,28,30).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide?
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide has a molecular weight of 524.40 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 59021695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).