(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide

C33H40ClN3O5S — CID 100559004

About (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide

(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100559004) has the molecular formula C33H40ClN3O5S and a molecular weight of 626.22 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 100559004
• Molecular Formula: C33H40ClN3O5S
• Molecular Weight: 626.22 g/mol
• Exact Mass: 625.24
• IUPAC Name: (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide
• SMILES: CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C33H40ClN3O5S/c1-4-31(33(39)35-27-8-6-5-7-9-27)36(22-25-12-14-26(34)15-13-25)32(38)23-37(28-16-10-24(2)11-17-28)43(40,41)30-20-18-29(42-3)19-21-30/h10-21,27,31H,4-9,22-23H2,1-3H3,(H,35,39)/t31-/m1/s1
• InChIKey: PQOBUIRWOUSWHW-WJOKGBTCSA-N
• XLogP: 6.11
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.22
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 100559004) is (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide.

What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide?

The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide?

The InChIKey is PQOBUIRWOUSWHW-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H40ClN3O5S/c1-4-31(33(39)35-27-8-6-5-7-9-27)36(22-25-12-14-26(34)15-13-25)32(38)23-37(28-16-10-24(2)11-17-28)43(40,41)30-20-18-29(42-3)19-21-30/h10-21,27,31H,4-9,22-23H2,1-3H3,(H,35,39)/t31-/m1/s1.

What are the key properties of (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide?

(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 626.22 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100559004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).