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

C28H31Cl2N3O4S — CID 100673573

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

(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100673573) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100673573
• Molecular Formula: C28H31Cl2N3O4S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 575.14
• IUPAC Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C28H31Cl2N3O4S/c1-19(2)31-28(35)21(4)32(17-22-9-5-6-11-26(22)30)27(34)18-33(24-10-7-8-20(3)16-24)38(36,37)25-14-12-23(29)13-15-25/h5-16,19,21H,17-18H2,1-4H3,(H,31,35)/t21-/m0/s1
• InChIKey: SHYARIVSAJHYIG-NRFANRHFSA-N
• XLogP: 5.44
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 100673573) is (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide is Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1.

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

The InChIKey is SHYARIVSAJHYIG-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-19(2)31-28(35)21(4)32(17-22-9-5-6-11-26(22)30)27(34)18-33(24-10-7-8-20(3)16-24)38(36,37)25-14-12-23(29)13-15-25/h5-16,19,21H,17-18H2,1-4H3,(H,31,35)/t21-/m0/s1.

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

(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 576.55 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100673573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).