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

C21H25ClN2O5S — CID 125074613

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

(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide (PubChem CID 125074613) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
• PubChem CID: 125074613
• Molecular Formula: C21H25ClN2O5S
• Molecular Weight: 452.96 g/mol
• Exact Mass: 452.12
• IUPAC Name: (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
• SMILES: CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C21H25ClN2O5S/c1-4-18(24(30(3,26)27)15-10-9-14(2)17(22)11-15)21(25)23-12-16-13-28-19-7-5-6-8-20(19)29-16/h5-11,16,18H,4,12-13H2,1-3H3,(H,23,25)/t16-,18+/m0/s1
• InChIKey: NDAPIMNFFYUCAE-FUHWJXTLSA-N
• XLogP: 3.15
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.96
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide (CID 125074613) is (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide.

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

The canonical SMILES for (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide is CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O.

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

The InChIKey is NDAPIMNFFYUCAE-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-4-18(24(30(3,26)27)15-10-9-14(2)17(22)11-15)21(25)23-12-16-13-28-19-7-5-6-8-20(19)29-16/h5-11,16,18H,4,12-13H2,1-3H3,(H,23,25)/t16-,18+/m0/s1.

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

(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide has a molecular weight of 452.96 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide is sourced from PubChem (CID 125074613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).