2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid

C16H18N2O4S — CID 146128171

IUPAC2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cccnc2)cc1C
InChIInChI=1S/C16H18N2O4S/c1-12-5-6-15(8-13(12)2)23(21,22)18(11-16(19)20)10-14-4-3-7-17-9-14/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyCNNCLZDIQKFITL-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.97
Rot. Bonds6

About 2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid

2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid (PubChem CID 146128171) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
PubChem CID146128171
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cccnc2)cc1C
InChIInChI=1S/C16H18N2O4S/c1-12-5-6-15(8-13(12)2)23(21,22)18(11-16(19)20)10-14-4-3-7-17-9-14/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyCNNCLZDIQKFITL-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[(3-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetamide
CID 170380760
5-(diethylsulfamoyl)-2-methyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 60556699
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
CID 18698232
N-benzyl-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 35767176
N-(3,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360936
methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673816
2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid
CID 79269104
2-[benzyl-(3,4-dimethylphenyl)sulfonylamino]-N-(2,4-dimethylphenyl)acetamide
CID 18286925
N-benzyl-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934314
2-[benzyl-[(5-methoxy-3-pyridinyl)sulfonyl]amino]acetic acid
CID 146131927
4-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 19844946
3-[(5-fluoro-3-pyridinyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 167944542

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid (CID 146128171) is 2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cccnc2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid?
The InChIKey is CNNCLZDIQKFITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-12-5-6-15(8-13(12)2)23(21,22)18(11-16(19)20)10-14-4-3-7-17-9-14/h3-9H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid?
2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid has a molecular weight of 334.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 146128171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).