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

C26H34ClN3O6S — CID 100575307

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

(2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbutanamide (PubChem CID 100575307) has the molecular formula C26H34ClN3O6S and a molecular weight of 552.09 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
• PubChem CID: 100575307
• Molecular Formula: C26H34ClN3O6S
• Molecular Weight: 552.09 g/mol
• Exact Mass: 551.19
• IUPAC Name: (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
• InChI: InChI=1S/C26H34ClN3O6S/c1-4-13-28-26(32)22(5-2)29(17-19-7-9-20(27)10-8-19)25(31)18-30(37(33,34)6-3)21-11-12-23-24(16-21)36-15-14-35-23/h7-12,16,22H,4-6,13-15,17-18H2,1-3H3,(H,28,32)/t22-/m0/s1
• InChIKey: GJVULWPMXRFMHW-QFIPXVFZSA-N
• XLogP: 3.60
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.09
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbutanamide (CID 100575307) is (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbutanamide.

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

The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC.

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

The InChIKey is GJVULWPMXRFMHW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34ClN3O6S/c1-4-13-28-26(32)22(5-2)29(17-19-7-9-20(27)10-8-19)25(31)18-30(37(33,34)6-3)21-11-12-23-24(16-21)36-15-14-35-23/h7-12,16,22H,4-6,13-15,17-18H2,1-3H3,(H,28,32)/t22-/m0/s1.

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

(2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbutanamide has a molecular weight of 552.09 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100575307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).