2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C29H40BrN3O4S — CID 133175152

About 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175152) has the molecular formula C29H40BrN3O4S and a molecular weight of 606.63 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
• PubChem CID: 133175152
• Molecular Formula: C29H40BrN3O4S
• Molecular Weight: 606.63 g/mol
• Exact Mass: 605.19
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
• SMILES: CC(C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
• InChI: InChI=1S/C29H40BrN3O4S/c1-21(28(35)31-25-12-7-6-8-13-25)32(19-22-10-9-11-24(30)18-22)27(34)20-33(38(5,36)37)26-16-14-23(15-17-26)29(2,3)4/h9-11,14-18,21,25H,6-8,12-13,19-20H2,1-5H3,(H,31,35)
• InChIKey: HTNJBIWOFQCRSR-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 133175152) is 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?

The InChIKey is HTNJBIWOFQCRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BrN3O4S/c1-21(28(35)31-25-12-7-6-8-13-25)32(19-22-10-9-11-24(30)18-22)27(34)20-33(38(5,36)37)26-16-14-23(15-17-26)29(2,3)4/h9-11,14-18,21,25H,6-8,12-13,19-20H2,1-5H3,(H,31,35).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?

2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 606.63 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).