ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate

C19H20Cl2FNO4S — CID 5090813

IUPACethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C19H20Cl2FNO4S/c1-3-27-19(24)9-10-23(12-15-16(20)5-4-6-17(15)21)28(25,26)14-7-8-18(22)13(2)11-14/h4-8,11H,3,9-10,12H2,1-2H3
InChIKeyWQSCCLQPRLSZLK-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.59
Rot. Bonds8

About ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate

ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate (PubChem CID 5090813) has the molecular formula C19H20Cl2FNO4S and a molecular weight of 448.34 g/mol. Its IUPAC name is ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate
PubChem CID5090813
Molecular FormulaC19H20Cl2FNO4S
Molecular Weight448.34 g/mol
Exact Mass447.05
IUPAC Nameethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C19H20Cl2FNO4S/c1-3-27-19(24)9-10-23(12-15-16(20)5-4-6-17(15)21)28(25,26)14-7-8-18(22)13(2)11-14/h4-8,11H,3,9-10,12H2,1-2H3
InChIKeyWQSCCLQPRLSZLK-UHFFFAOYSA-N
XLogP4.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]-N-hydroxypropanamide
CID 92695169
ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate
CID 60588940
ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 4639316
ethyl 3-[cyclopropylmethyl-(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 52763653
ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
CID 118139434
ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate
CID 3241642
N-[(2,6-dichlorophenyl)methyl]-4-methyl-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 23877209
ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 4179232
ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate
CID 4179075
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N,N-diethylacetamide
CID 126011436
ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371274
ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate
CID 46371362

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate (CID 5090813) is ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate is CCOC(=O)CCN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(F)c(C)c1.
What is the InChIKey of ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate?
The InChIKey is WQSCCLQPRLSZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2FNO4S/c1-3-27-19(24)9-10-23(12-15-16(20)5-4-6-17(15)21)28(25,26)14-7-8-18(22)13(2)11-14/h4-8,11H,3,9-10,12H2,1-2H3.
What are the key properties of ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate?
ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate has a molecular weight of 448.34 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 5090813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).