methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate

C14H22N2O4S — CID 61106640

IUPACmethyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1cc(N)cc(C)c1C
InChIInChI=1S/C14H22N2O4S/c1-9(2)16(8-14(17)20-5)21(18,19)13-7-12(15)6-10(3)11(13)4/h6-7,9H,8,15H2,1-5H3
InChIKeyRWANQWAERKZCGK-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.46
Rot. Bonds5

About methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate

methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate (PubChem CID 61106640) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
PubChem CID61106640
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1cc(N)cc(C)c1C
InChIInChI=1S/C14H22N2O4S/c1-9(2)16(8-14(17)20-5)21(18,19)13-7-12(15)6-10(3)11(13)4/h6-7,9H,8,15H2,1-5H3
InChIKeyRWANQWAERKZCGK-UHFFFAOYSA-N
XLogP1.46
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61109180
5-amino-N-(2-hydroxyethyl)-2,3-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61140479
5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824976
Methyl 2-[(5-amino-2-fluoro-4-methylphenyl)sulfonyl-ethylamino]acetate
CID 64192267
Methyl 2-[(5-amino-2-fluoro-4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 64193563
Methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetate
CID 79896053
Methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate
CID 79896139
Ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate
CID 79896222
Methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate
CID 79896533
Ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-methylamino]acetate
CID 79896928
Methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-methylamino]acetate
CID 79896983
Methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 79899488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate (CID 61106640) is methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate is COC(=O)CN(C(C)C)S(=O)(=O)c1cc(N)cc(C)c1C.
What is the InChIKey of methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate?
The InChIKey is RWANQWAERKZCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-9(2)16(8-14(17)20-5)21(18,19)13-7-12(15)6-10(3)11(13)4/h6-7,9H,8,15H2,1-5H3.
What are the key properties of methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate?
methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate has a molecular weight of 314.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate is sourced from PubChem (CID 61106640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).