propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C13H19NO4S — CID 43010505

IUPACpropan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OC(C)C)cc1C
InChIInChI=1S/C13H19NO4S/c1-9(2)18-13(15)8-14-19(16,17)12-6-5-10(3)11(4)7-12/h5-7,9,14H,8H2,1-4H3
InChIKeyRBWCCWFTNNYBSM-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.53
Rot. Bonds5

About propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 43010505) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID43010505
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namepropan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OC(C)C)cc1C
InChIInChI=1S/C13H19NO4S/c1-9(2)18-13(15)8-14-19(16,17)12-6-5-10(3)11(4)7-12/h5-7,9,14H,8H2,1-4H3
InChIKeyRBWCCWFTNNYBSM-UHFFFAOYSA-N
XLogP1.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[(4-iodophenyl)sulfonylamino]acetate
CID 4685116
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234535
propan-2-yl 2-[[4-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]amino]acetate
CID 56536549
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234482
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234512
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570026
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234471
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 42969466
(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234571
ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetate
CID 60817410
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 11908714

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 43010505) is propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C)cc1C.
What is the InChIKey of propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is RBWCCWFTNNYBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(2)18-13(15)8-14-19(16,17)12-6-5-10(3)11(4)7-12/h5-7,9,14H,8H2,1-4H3.
What are the key properties of propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 285.37 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 43010505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).