(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C29H33BrClN3O4S — CID 125084999

About (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125084999) has the molecular formula C29H33BrClN3O4S and a molecular weight of 635.02 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 125084999
• Molecular Formula: C29H33BrClN3O4S
• Molecular Weight: 635.02 g/mol
• Exact Mass: 633.11
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C29H33BrClN3O4S/c1-20(2)17-32-29(36)22(4)33(18-23-8-6-9-24(30)16-23)28(35)19-34(26-10-5-7-21(3)15-26)39(37,38)27-13-11-25(31)12-14-27/h5-16,20,22H,17-19H2,1-4H3,(H,32,36)/t22-/m1/s1
• InChIKey: NUZNGCIQKFQWKD-JOCHJYFZSA-N
• XLogP: 5.80
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.02
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 125084999) is (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is NUZNGCIQKFQWKD-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33BrClN3O4S/c1-20(2)17-32-29(36)22(4)33(18-23-8-6-9-24(30)16-23)28(35)19-34(26-10-5-7-21(3)15-26)39(37,38)27-13-11-25(31)12-14-27/h5-16,20,22H,17-19H2,1-4H3,(H,32,36)/t22-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 635.02 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125084999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).