4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide

C22H27ClN2O5S — CID 125063442

About 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide (PubChem CID 125063442) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
• PubChem CID: 125063442
• Molecular Formula: C22H27ClN2O5S
• Molecular Weight: 466.99 g/mol
• Exact Mass: 466.13
• IUPAC Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
• SMILES: Cc1ccc(Cl)cc1N(CCCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C22H27ClN2O5S/c1-15-6-8-18(23)14-19(15)25(31(3,27)28)10-4-5-22(26)24-16(2)17-7-9-20-21(13-17)30-12-11-29-20/h6-9,13-14,16H,4-5,10-12H2,1-3H3,(H,24,26)/t16-/m1/s1
• InChIKey: MCVVYDBCQDPCII-MRXNPFEDSA-N
• XLogP: 3.84
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.99
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide?

The IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide (CID 125063442) is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide.

What is the SMILES notation for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide?

The canonical SMILES for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide is Cc1ccc(Cl)cc1N(CCCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide?

The InChIKey is MCVVYDBCQDPCII-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-15-6-8-18(23)14-19(15)25(31(3,27)28)10-4-5-22(26)24-16(2)17-7-9-20-21(13-17)30-12-11-29-20/h6-9,13-14,16H,4-5,10-12H2,1-3H3,(H,24,26)/t16-/m1/s1.

What are the key properties of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide?

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide has a molecular weight of 466.99 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide is sourced from PubChem (CID 125063442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).