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

C25H35ClN2O5S — CID 125087716

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

(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide (PubChem CID 125087716) has the molecular formula C25H35ClN2O5S and a molecular weight of 511.08 g/mol. Its IUPAC name is (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
• PubChem CID: 125087716
• Molecular Formula: C25H35ClN2O5S
• Molecular Weight: 511.08 g/mol
• Exact Mass: 510.20
• IUPAC Name: (2R)-2-(5-chloro-2-methoxy-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(c1cc(Cl)ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C25H35ClN2O5S/c1-9-21(28(34(8,30)31)22-13-18(26)10-11-23(22)32-6)25(29)27-17(5)20-14-19(15(2)3)24(33-7)12-16(20)4/h10-15,17,21H,9H2,1-8H3,(H,27,29)/t17-,21-/m1/s1
• InChIKey: YEZAKNUKRUEELI-DYESRHJHSA-N
• XLogP: 5.21
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.08
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide (CID 125087716) is (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide.

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

The canonical SMILES for (2R)-2-(5-chloro-2-methoxy-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(c1cc(Cl)ccc1OC)S(C)(=O)=O.

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

The InChIKey is YEZAKNUKRUEELI-DYESRHJHSA-N. The full InChI is InChI=1S/C25H35ClN2O5S/c1-9-21(28(34(8,30)31)22-13-18(26)10-11-23(22)32-6)25(29)27-17(5)20-14-19(15(2)3)24(33-7)12-16(20)4/h10-15,17,21H,9H2,1-8H3,(H,27,29)/t17-,21-/m1/s1.

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

(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide has a molecular weight of 511.08 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 125087716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).