N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide

C25H22F3N3O6S — CID 122510071

About N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide

N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide (PubChem CID 122510071) has the molecular formula C25H22F3N3O6S and a molecular weight of 549.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide
• PubChem CID: 122510071
• Molecular Formula: C25H22F3N3O6S
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.12
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide
• SMILES: Cc1ccccc1S(=O)(=O)NC(=O)NC(Cc1cc(F)c(F)cc1F)C(=O)N(C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H22F3N3O6S/c1-14-5-3-4-6-23(14)38(34,35)30-25(33)29-20(10-15-9-18(27)19(28)12-17(15)26)24(32)31(2)16-7-8-21-22(11-16)37-13-36-21/h3-9,11-12,20H,10,13H2,1-2H3,(H2,29,30,33)
• InChIKey: FVFVATHLNZYJND-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide (CID 122510071) is N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide is Cc1ccccc1S(=O)(=O)NC(=O)NC(Cc1cc(F)c(F)cc1F)C(=O)N(C)c1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide?

The InChIKey is FVFVATHLNZYJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O6S/c1-14-5-3-4-6-23(14)38(34,35)30-25(33)29-20(10-15-9-18(27)19(28)12-17(15)26)24(32)31(2)16-7-8-21-22(11-16)37-13-36-21/h3-9,11-12,20H,10,13H2,1-2H3,(H2,29,30,33).

What are the key properties of N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide?

N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide has a molecular weight of 549.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide is sourced from PubChem (CID 122510071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).