N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide

C28H35Cl2N3O6S — CID 132637851

About N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide (PubChem CID 132637851) has the molecular formula C28H35Cl2N3O6S and a molecular weight of 612.58 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide
• PubChem CID: 132637851
• Molecular Formula: C28H35Cl2N3O6S
• Molecular Weight: 612.58 g/mol
• Exact Mass: 611.16
• IUPAC Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide
• SMILES: CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H35Cl2N3O6S/c1-3-40(36,37)33(21-12-13-25-26(16-21)39-15-14-38-25)18-27(34)32(17-22-23(29)10-7-11-24(22)30)19(2)28(35)31-20-8-5-4-6-9-20/h7,10-13,16,19-20H,3-6,8-9,14-15,17-18H2,1-2H3,(H,31,35)
• InChIKey: ULQKDSWDNHNVHD-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide (CID 132637851) is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide.

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

The canonical SMILES for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide is CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2.

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

The InChIKey is ULQKDSWDNHNVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O6S/c1-3-40(36,37)33(21-12-13-25-26(16-21)39-15-14-38-25)18-27(34)32(17-22-23(29)10-7-11-24(22)30)19(2)28(35)31-20-8-5-4-6-9-20/h7,10-13,16,19-20H,3-6,8-9,14-15,17-18H2,1-2H3,(H,31,35).

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

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide has a molecular weight of 612.58 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide is sourced from PubChem (CID 132637851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).