(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate

C20H30N2O6S — CID 24659872

IUPAC(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OC(C)C(=O)N2CCOCC2)C(C)C)cc1C
InChIInChI=1S/C20H30N2O6S/c1-13(2)18(21-29(25,26)17-7-6-14(3)15(4)12-17)20(24)28-16(5)19(23)22-8-10-27-11-9-22/h6-7,12-13,16,18,21H,8-11H2,1-5H3
InChIKeyZHXVOTQWBQYHQA-UHFFFAOYSA-N
MW426.54 g/mol
LogP1.40
Rot. Bonds7

About (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate

(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 24659872) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID24659872
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Name(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OC(C)C(=O)N2CCOCC2)C(C)C)cc1C
InChIInChI=1S/C20H30N2O6S/c1-13(2)18(21-29(25,26)17-7-6-14(3)15(4)12-17)20(24)28-16(5)19(23)22-8-10-27-11-9-22/h6-7,12-13,16,18,21H,8-11H2,1-5H3
InChIKeyZHXVOTQWBQYHQA-UHFFFAOYSA-N
XLogP1.40
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate (CID 24659872) is (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate is Cc1ccc(S(=O)(=O)NC(C(=O)OC(C)C(=O)N2CCOCC2)C(C)C)cc1C.
What is the InChIKey of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is ZHXVOTQWBQYHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-13(2)18(21-29(25,26)17-7-6-14(3)15(4)12-17)20(24)28-16(5)19(23)22-8-10-27-11-9-22/h6-7,12-13,16,18,21H,8-11H2,1-5H3.
What are the key properties of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 426.54 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 24659872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).