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

C26H34BrN3O6S — CID 100576999

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

(2S)-2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butylpropanamide (PubChem CID 100576999) has the molecular formula C26H34BrN3O6S and a molecular weight of 596.54 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butylpropanamide
• PubChem CID: 100576999
• Molecular Formula: C26H34BrN3O6S
• Molecular Weight: 596.54 g/mol
• Exact Mass: 595.14
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
• InChI: InChI=1S/C26H34BrN3O6S/c1-4-6-13-28-26(32)19(3)29(17-20-7-9-21(27)10-8-20)25(31)18-30(37(33,34)5-2)22-11-12-23-24(16-22)36-15-14-35-23/h7-12,16,19H,4-6,13-15,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1
• InChIKey: KOQHOEUCXITFHL-IBGZPJMESA-N
• XLogP: 3.71
• 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	596.54
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butylpropanamide (CID 100576999) is (2S)-2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butylpropanamide.

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

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

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

The InChIKey is KOQHOEUCXITFHL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34BrN3O6S/c1-4-6-13-28-26(32)19(3)29(17-20-7-9-21(27)10-8-20)25(31)18-30(37(33,34)5-2)22-11-12-23-24(16-22)36-15-14-35-23/h7-12,16,19H,4-6,13-15,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1.

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

(2S)-2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butylpropanamide has a molecular weight of 596.54 g/mol, XLogP of 3.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100576999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).