2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide

C28H30Cl2FN3O4S — CID 132749075

About 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 132749075) has the molecular formula C28H30Cl2FN3O4S and a molecular weight of 594.54 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
• PubChem CID: 132749075
• Molecular Formula: C28H30Cl2FN3O4S
• Molecular Weight: 594.54 g/mol
• Exact Mass: 593.13
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
• SMILES: CC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H30Cl2FN3O4S/c1-19(27(36)32-28(2,3)4)33(17-20-13-15-21(31)16-14-20)25(35)18-34(24-12-8-11-23(29)26(24)30)39(37,38)22-9-6-5-7-10-22/h5-16,19H,17-18H2,1-4H3,(H,32,36)
• InChIKey: CRUGXVMXLORJKE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 132749075) is 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?

The InChIKey is CRUGXVMXLORJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O4S/c1-19(27(36)32-28(2,3)4)33(17-20-13-15-21(31)16-14-20)25(35)18-34(24-12-8-11-23(29)26(24)30)39(37,38)22-9-6-5-7-10-22/h5-16,19H,17-18H2,1-4H3,(H,32,36).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?

2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 594.54 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132749075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).