(2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide

C23H28ClN3O6S — CID 100616829

About (2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide (PubChem CID 100616829) has the molecular formula C23H28ClN3O6S and a molecular weight of 510.01 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide
• PubChem CID: 100616829
• Molecular Formula: C23H28ClN3O6S
• Molecular Weight: 510.01 g/mol
• Exact Mass: 509.14
• IUPAC Name: (2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide
• SMILES: CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H28ClN3O6S/c1-4-34(30,31)27(19-8-9-20-21(13-19)33-11-10-32-20)15-22(28)26(16(2)23(29)25-3)14-17-6-5-7-18(24)12-17/h5-9,12-13,16H,4,10-11,14-15H2,1-3H3,(H,25,29)/t16-/m0/s1
• InChIKey: PZWMDOMKZPHCHC-INIZCTEOSA-N
• XLogP: 2.43
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.01
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide?

The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide (CID 100616829) is (2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide.

What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide?

The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide is CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide?

The InChIKey is PZWMDOMKZPHCHC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28ClN3O6S/c1-4-34(30,31)27(19-8-9-20-21(13-19)33-11-10-32-20)15-22(28)26(16(2)23(29)25-3)14-17-6-5-7-18(24)12-17/h5-9,12-13,16H,4,10-11,14-15H2,1-3H3,(H,25,29)/t16-/m0/s1.

What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide?

(2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide has a molecular weight of 510.01 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100616829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).