(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

C29H34ClN3O4S — CID 100519901

About (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 100519901) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
• PubChem CID: 100519901
• Molecular Formula: C29H34ClN3O4S
• Molecular Weight: 556.13 g/mol
• Exact Mass: 555.20
• IUPAC Name: (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H34ClN3O4S/c1-5-22(3)31-29(35)23(4)32(19-24-11-7-6-8-12-24)28(34)20-33(26-13-9-10-21(2)18-26)38(36,37)27-16-14-25(30)15-17-27/h6-18,22-23H,5,19-20H2,1-4H3,(H,31,35)/t22-,23-/m1/s1
• InChIKey: OUQJTXHNUYFLSE-DHIUTWEWSA-N
• XLogP: 5.18
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.13
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 100519901) is (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The InChIKey is OUQJTXHNUYFLSE-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-5-22(3)31-29(35)23(4)32(19-24-11-7-6-8-12-24)28(34)20-33(26-13-9-10-21(2)18-26)38(36,37)27-16-14-25(30)15-17-27/h6-18,22-23H,5,19-20H2,1-4H3,(H,31,35)/t22-,23-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 556.13 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 100519901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).