2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate

C11H14NO5S- — CID 6957292

IUPAC2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)[O-])cc1C
InChIInChI=1S/C11H15NO5S/c1-8-6-9(4-5-10(8)17-3)18(15,16)12(2)7-11(13)14/h4-6H,7H2,1-3H3,(H,13,14)/p-1
InChIKeyOPGHEGXAEGHYDM-UHFFFAOYSA-M
MW272.30 g/mol
LogP-0.63
Rot. Bonds5

About 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate

2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate (PubChem CID 6957292) has the molecular formula C11H14NO5S- and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
PubChem CID6957292
Molecular FormulaC11H14NO5S-
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)[O-])cc1C
InChIInChI=1S/C11H15NO5S/c1-8-6-9(4-5-10(8)17-3)18(15,16)12(2)7-11(13)14/h4-6H,7H2,1-3H3,(H,13,14)/p-1
InChIKeyOPGHEGXAEGHYDM-UHFFFAOYSA-M
XLogP-0.63
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 3608419
N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 4548442
N-benzyl-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 3504330
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetate
CID 7473070
4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 39424256
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 92512484
N-(4-bromophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 5128990
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 28546744
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 1248167
N-(3-chlorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 3600540
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2230318
N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide
CID 37497105

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate (CID 6957292) is 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate is COc1ccc(S(=O)(=O)N(C)CC(=O)[O-])cc1C.
What is the InChIKey of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is OPGHEGXAEGHYDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15NO5S/c1-8-6-9(4-5-10(8)17-3)18(15,16)12(2)7-11(13)14/h4-6H,7H2,1-3H3,(H,13,14)/p-1.
What are the key properties of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate?
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 272.30 g/mol, XLogP of -0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 6957292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).