(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide

C24H32Cl2N2O4S — CID 125085735

About (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide

(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide (PubChem CID 125085735) has the molecular formula C24H32Cl2N2O4S and a molecular weight of 515.50 g/mol. Its IUPAC name is (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
• PubChem CID: 125085735
• Molecular Formula: C24H32Cl2N2O4S
• Molecular Weight: 515.50 g/mol
• Exact Mass: 514.15
• IUPAC Name: (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
• SMILES: CC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C24H32Cl2N2O4S/c1-8-22(28(33(7,30)31)17-9-10-20(25)21(26)12-17)24(29)27-16(5)19-13-18(14(2)3)23(32-6)11-15(19)4/h9-14,16,22H,8H2,1-7H3,(H,27,29)/t16-,22-/m1/s1
• InChIKey: TTXKYXIICVRQII-OPAMFIHVSA-N
• XLogP: 5.86
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.50
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide?

The IUPAC name of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide (CID 125085735) is (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide.

What is the SMILES notation for (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide?

The canonical SMILES for (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide is CC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.

What is the InChIKey of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide?

The InChIKey is TTXKYXIICVRQII-OPAMFIHVSA-N. The full InChI is InChI=1S/C24H32Cl2N2O4S/c1-8-22(28(33(7,30)31)17-9-10-20(25)21(26)12-17)24(29)27-16(5)19-13-18(14(2)3)23(32-6)11-15(19)4/h9-14,16,22H,8H2,1-7H3,(H,27,29)/t16-,22-/m1/s1.

What are the key properties of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide?

(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide has a molecular weight of 515.50 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 125085735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).