2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C30H36BrN3O5S — CID 133194625

About 2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide

2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133194625) has the molecular formula C30H36BrN3O5S and a molecular weight of 630.61 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 133194625
• Molecular Formula: C30H36BrN3O5S
• Molecular Weight: 630.61 g/mol
• Exact Mass: 629.16
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)C)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C30H36BrN3O5S/c1-6-39-27-14-16-28(17-15-27)40(37,38)34(26-12-10-22(4)11-13-26)20-29(35)33(23(5)30(36)32-21(2)3)19-24-8-7-9-25(31)18-24/h7-18,21,23H,6,19-20H2,1-5H3,(H,32,36)
• InChIKey: FARIWJFMIQFVEO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 133194625) is 2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)C)c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is FARIWJFMIQFVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN3O5S/c1-6-39-27-14-16-28(17-15-27)40(37,38)34(26-12-10-22(4)11-13-26)20-29(35)33(23(5)30(36)32-21(2)3)19-24-8-7-9-25(31)18-24/h7-18,21,23H,6,19-20H2,1-5H3,(H,32,36).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 630.61 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133194625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).