dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

C26H25ClN2O8S — CID 94861067

About dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 94861067) has the molecular formula C26H25ClN2O8S and a molecular weight of 561.01 g/mol. Its IUPAC name is dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 94861067
• Molecular Formula: C26H25ClN2O8S
• Molecular Weight: 561.01 g/mol
• Exact Mass: 560.10
• IUPAC Name: dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc(C(=O)OC)c1
• InChI: InChI=1S/C26H25ClN2O8S/c1-35-22-10-9-19(27)15-23(22)38(33,34)29-21(11-16-7-5-4-6-8-16)24(30)28-20-13-17(25(31)36-2)12-18(14-20)26(32)37-3/h4-10,12-15,21,29H,11H2,1-3H3,(H,28,30)/t21-/m0/s1
• InChIKey: JCRVDMRJFJJAED-NRFANRHFSA-N
• XLogP: 3.45
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.01
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (CID 94861067) is dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is JCRVDMRJFJJAED-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25ClN2O8S/c1-35-22-10-9-19(27)15-23(22)38(33,34)29-21(11-16-7-5-4-6-8-16)24(30)28-20-13-17(25(31)36-2)12-18(14-20)26(32)37-3/h4-10,12-15,21,29H,11H2,1-3H3,(H,28,30)/t21-/m0/s1.

What are the key properties of dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 561.01 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 94861067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).