methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

C27H29Cl2N3O5S — CID 69373855

About methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (PubChem CID 69373855) has the molecular formula C27H29Cl2N3O5S and a molecular weight of 578.52 g/mol. Its IUPAC name is methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
• PubChem CID: 69373855
• Molecular Formula: C27H29Cl2N3O5S
• Molecular Weight: 578.52 g/mol
• Exact Mass: 577.12
• IUPAC Name: methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NS(=O)(=O)N(Cc1ccccc1)C(C)C
• InChI: InChI=1S/C27H29Cl2N3O5S/c1-18(2)32(17-20-8-5-4-6-9-20)38(35,36)31-24(27(34)37-3)16-19-12-14-21(15-13-19)30-26(33)25-22(28)10-7-11-23(25)29/h4-15,18,24,31H,16-17H2,1-3H3,(H,30,33)/t24-/m0/s1
• InChIKey: ZLKZWJOUTQXHOL-DEOSSOPVSA-N
• XLogP: 5.07
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (CID 69373855) is methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NS(=O)(=O)N(Cc1ccccc1)C(C)C.

What is the InChIKey of methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?

The InChIKey is ZLKZWJOUTQXHOL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29Cl2N3O5S/c1-18(2)32(17-20-8-5-4-6-9-20)38(35,36)31-24(27(34)37-3)16-19-12-14-21(15-13-19)30-26(33)25-22(28)10-7-11-23(25)29/h4-15,18,24,31H,16-17H2,1-3H3,(H,30,33)/t24-/m0/s1.

What are the key properties of methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?

methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate has a molecular weight of 578.52 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is sourced from PubChem (CID 69373855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).