2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid

C15H21ClN2O6S — CID 120606514

IUPAC2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(CCNC(C)=O)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C15H21ClN2O6S/c1-9-7-13(24-4)12(16)8-14(9)25(22,23)18(10(2)15(20)21)6-5-17-11(3)19/h7-8,10H,5-6H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyQOEWGPSIGCLNSN-UHFFFAOYSA-N
MW392.86 g/mol
LogP1.26
Rot. Bonds8

About 2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid

2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 120606514) has the molecular formula C15H21ClN2O6S and a molecular weight of 392.86 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid
PubChem CID120606514
Molecular FormulaC15H21ClN2O6S
Molecular Weight392.86 g/mol
Exact Mass392.08
IUPAC Name2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(CCNC(C)=O)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C15H21ClN2O6S/c1-9-7-13(24-4)12(16)8-14(9)25(22,23)18(10(2)15(20)21)6-5-17-11(3)19/h7-8,10H,5-6H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyQOEWGPSIGCLNSN-UHFFFAOYSA-N
XLogP1.26
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid (CID 120606514) is 2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid is COc1cc(C)c(S(=O)(=O)N(CCNC(C)=O)C(C)C(=O)O)cc1Cl.
What is the InChIKey of 2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is QOEWGPSIGCLNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O6S/c1-9-7-13(24-4)12(16)8-14(9)25(22,23)18(10(2)15(20)21)6-5-17-11(3)19/h7-8,10H,5-6H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid?
2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 392.86 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 120606514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).