2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

C30H36BrN3O4S — CID 132638181

About 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132638181) has the molecular formula C30H36BrN3O4S and a molecular weight of 614.61 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
• PubChem CID: 132638181
• Molecular Formula: C30H36BrN3O4S
• Molecular Weight: 614.61 g/mol
• Exact Mass: 613.16
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
• InChI: InChI=1S/C30H36BrN3O4S/c1-5-32-30(36)28(19-23-11-7-6-8-12-23)33(20-24-15-17-25(31)18-16-24)29(35)21-34(39(4,37)38)27-14-10-9-13-26(27)22(2)3/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36)
• InChIKey: AYNMXVYGRGEJOV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132638181) is 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The InChIKey is AYNMXVYGRGEJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN3O4S/c1-5-32-30(36)28(19-23-11-7-6-8-12-23)33(20-24-15-17-25(31)18-16-24)29(35)21-34(39(4,37)38)27-14-10-9-13-26(27)22(2)3/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 614.61 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132638181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).