(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

C18H19Cl2NO4S — CID 7234432

IUPAC(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCc2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C18H19Cl2NO4S/c1-12-6-7-14(10-13(12)2)26(23,24)21-9-8-18(22)25-11-15-16(19)4-3-5-17(15)20/h3-7,10,21H,8-9,11H2,1-2H3
InChIKeyMSSSEUMRZNFJFO-UHFFFAOYSA-N
MW416.33 g/mol
LogP4.02
Rot. Bonds7

About (2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 7234432) has the molecular formula C18H19Cl2NO4S and a molecular weight of 416.33 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID7234432
Molecular FormulaC18H19Cl2NO4S
Molecular Weight416.33 g/mol
Exact Mass415.04
IUPAC Name(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCc2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C18H19Cl2NO4S/c1-12-6-7-14(10-13(12)2)26(23,24)21-9-8-18(22)25-11-15-16(19)4-3-5-17(15)20/h3-7,10,21H,8-9,11H2,1-2H3
InChIKeyMSSSEUMRZNFJFO-UHFFFAOYSA-N
XLogP4.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2382756
(2-chloro-6-fluorophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 8574868
(2,6-dichlorophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614385
(2-cyanophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7569153
N-[3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 27567260
(2-chlorophenyl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 33147731
(5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 24978644
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234574
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 60643076
(3-fluorophenyl)methyl 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 7806807
3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide
CID 2415637
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 4784579

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (CID 7234432) is (2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCc2c(Cl)cccc2Cl)cc1C.
What is the InChIKey of (2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is MSSSEUMRZNFJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO4S/c1-12-6-7-14(10-13(12)2)26(23,24)21-9-8-18(22)25-11-15-16(19)4-3-5-17(15)20/h3-7,10,21H,8-9,11H2,1-2H3.
What are the key properties of (2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 416.33 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7234432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).