3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid

C16H18N2O4S — CID 167820078

IUPAC3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid
SMILESCc1ccc(NS(C)(=O)=O)cc1-c1cncc(CCC(=O)O)c1
InChIInChI=1S/C16H18N2O4S/c1-11-3-5-14(18-23(2,21)22)8-15(11)13-7-12(9-17-10-13)4-6-16(19)20/h3,5,7-10,18H,4,6H2,1-2H3,(H,19,20)
InChIKeyYOVSYKSWMXKQBE-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.45
Rot. Bonds6

About 3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid

3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid (PubChem CID 167820078) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid
PubChem CID167820078
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid
SMILESCc1ccc(NS(C)(=O)=O)cc1-c1cncc(CCC(=O)O)c1
InChIInChI=1S/C16H18N2O4S/c1-11-3-5-14(18-23(2,21)22)8-15(11)13-7-12(9-17-10-13)4-6-16(19)20/h3,5,7-10,18H,4,6H2,1-2H3,(H,19,20)
InChIKeyYOVSYKSWMXKQBE-UHFFFAOYSA-N
XLogP2.45
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid (CID 167820078) is 3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid is Cc1ccc(NS(C)(=O)=O)cc1-c1cncc(CCC(=O)O)c1.
What is the InChIKey of 3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid?
The InChIKey is YOVSYKSWMXKQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11-3-5-14(18-23(2,21)22)8-15(11)13-7-12(9-17-10-13)4-6-16(19)20/h3,5,7-10,18H,4,6H2,1-2H3,(H,19,20).
What are the key properties of 3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid?
3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid has a molecular weight of 334.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 167820078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).