2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide

C31H32BrN3O4S — CID 132639613

About 2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132639613) has the molecular formula C31H32BrN3O4S and a molecular weight of 622.59 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide
• PubChem CID: 132639613
• Molecular Formula: C31H32BrN3O4S
• Molecular Weight: 622.59 g/mol
• Exact Mass: 621.13
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
• InChI: InChI=1S/C31H32BrN3O4S/c1-3-33-31(37)29(20-23-10-5-4-6-11-23)34(21-24-16-18-26(32)19-17-24)30(36)22-35(40(2,38)39)28-15-9-13-25-12-7-8-14-27(25)28/h4-19,29H,3,20-22H2,1-2H3,(H,33,37)
• InChIKey: SDZLZOIBSREVJS-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132639613) is 2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide?

The InChIKey is SDZLZOIBSREVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O4S/c1-3-33-31(37)29(20-23-10-5-4-6-11-23)34(21-24-16-18-26(32)19-17-24)30(36)22-35(40(2,38)39)28-15-9-13-25-12-7-8-14-27(25)28/h4-19,29H,3,20-22H2,1-2H3,(H,33,37).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide?

2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 622.59 g/mol, XLogP of 5.14, 11 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-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132639613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).