2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid

C16H18N2O4S — CID 167989374

IUPAC2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
SMILESCc1cncc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)O)c1
InChIInChI=1S/C16H18N2O4S/c1-12-8-15(10-17-9-12)23(21,22)18(13(2)16(19)20)11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,19,20)
InChIKeyDCKKFTYKGYBPIO-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.05
Rot. Bonds6

About 2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid

2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid (PubChem CID 167989374) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
PubChem CID167989374
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
SMILESCc1cncc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)O)c1
InChIInChI=1S/C16H18N2O4S/c1-12-8-15(10-17-9-12)23(21,22)18(13(2)16(19)20)11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,19,20)
InChIKeyDCKKFTYKGYBPIO-UHFFFAOYSA-N
XLogP2.05
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride
CID 70072678
(2S)-2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoic acid
CID 16657950
2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 167877301
3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
CID 167973521
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
2-[pyridin-3-ylmethyl(thiophen-2-ylsulfonyl)amino]propanoic acid
CID 154740383
2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
CID 23645760
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate
CID 75396161
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid?
The IUPAC name of 2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid (CID 167989374) is 2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid.
What is the SMILES notation for 2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid?
The canonical SMILES for 2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid is Cc1cncc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)O)c1.
What is the InChIKey of 2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid?
The InChIKey is DCKKFTYKGYBPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-12-8-15(10-17-9-12)23(21,22)18(13(2)16(19)20)11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid?
2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid has a molecular weight of 334.40 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid is sourced from PubChem (CID 167989374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).