(2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C17H22N2O6S — CID 25163420

IUPAC(2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC2CCCCC2=O)cc1
InChIInChI=1S/C17H22N2O6S/c1-12(20)18-13-7-9-14(10-8-13)26(23,24)19(2)11-17(22)25-16-6-4-3-5-15(16)21/h7-10,16H,3-6,11H2,1-2H3,(H,18,20)
InChIKeyTZWIDMGCFRFVAG-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.32
Rot. Bonds6

About (2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

(2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 25163420) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is (2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID25163420
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name(2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC2CCCCC2=O)cc1
InChIInChI=1S/C17H22N2O6S/c1-12(20)18-13-7-9-14(10-8-13)26(23,24)19(2)11-17(22)25-16-6-4-3-5-15(16)21/h7-10,16H,3-6,11H2,1-2H3,(H,18,20)
InChIKeyTZWIDMGCFRFVAG-UHFFFAOYSA-N
XLogP1.32
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 18204253
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-cyclohexylacetamide
CID 2640186
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(cyclopropylmethyl)acetamide
CID 43047270
(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 7870968
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 9455488
bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium
CID 70371614
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316906
cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
CID 24662229
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 8949896
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 119458682
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 24982761
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 51723611

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 25163420) is (2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC2CCCCC2=O)cc1.
What is the InChIKey of (2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is TZWIDMGCFRFVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-12(20)18-13-7-9-14(10-8-13)26(23,24)19(2)11-17(22)25-16-6-4-3-5-15(16)21/h7-10,16H,3-6,11H2,1-2H3,(H,18,20).
What are the key properties of (2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
(2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 382.44 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 25163420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).