methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate

C16H18Cl2N4O5S2 — CID 11431599

IUPACmethyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](N)CSc1nc(OC)c(NS(=O)(=O)c2cccc(Cl)c2Cl)nc1C
InChIInChI=1S/C16H18Cl2N4O5S2/c1-8-15(28-7-10(19)16(23)27-3)21-14(26-2)13(20-8)22-29(24,25)11-6-4-5-9(17)12(11)18/h4-6,10H,7,19H2,1-3H3,(H,20,22)/t10-/m0/s1
InChIKeyZNWQQPRKZAERLR-JTQLQIEISA-N
MW481.38 g/mol
LogP2.49
Rot. Bonds8

About methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate

methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate (PubChem CID 11431599) has the molecular formula C16H18Cl2N4O5S2 and a molecular weight of 481.38 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate
PubChem CID11431599
Molecular FormulaC16H18Cl2N4O5S2
Molecular Weight481.38 g/mol
Exact Mass480.01
IUPAC Namemethyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](N)CSc1nc(OC)c(NS(=O)(=O)c2cccc(Cl)c2Cl)nc1C
InChIInChI=1S/C16H18Cl2N4O5S2/c1-8-15(28-7-10(19)16(23)27-3)21-14(26-2)13(20-8)22-29(24,25)11-6-4-5-9(17)12(11)18/h4-6,10H,7,19H2,1-3H3,(H,20,22)/t10-/m0/s1
InChIKeyZNWQQPRKZAERLR-JTQLQIEISA-N
XLogP2.49
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate (CID 11431599) is methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate is COC(=O)[C@@H](N)CSc1nc(OC)c(NS(=O)(=O)c2cccc(Cl)c2Cl)nc1C.
What is the InChIKey of methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate?
The InChIKey is ZNWQQPRKZAERLR-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18Cl2N4O5S2/c1-8-15(28-7-10(19)16(23)27-3)21-14(26-2)13(20-8)22-29(24,25)11-6-4-5-9(17)12(11)18/h4-6,10H,7,19H2,1-3H3,(H,20,22)/t10-/m0/s1.
What are the key properties of methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate?
methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate has a molecular weight of 481.38 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 11431599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).