(2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate

C13H10Cl3NO4S2 — CID 18287790

IUPAC(2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)Oc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H10Cl3NO4S2/c1-17(23(19,20)13-5-4-11(16)22-13)7-12(18)21-10-3-2-8(14)6-9(10)15/h2-6H,7H2,1H3
InChIKeyWLENCESDSHCWTG-UHFFFAOYSA-N
MW414.72 g/mol
LogP3.93
Rot. Bonds5

About (2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate

(2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate (PubChem CID 18287790) has the molecular formula C13H10Cl3NO4S2 and a molecular weight of 414.72 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
PubChem CID18287790
Molecular FormulaC13H10Cl3NO4S2
Molecular Weight414.72 g/mol
Exact Mass412.91
IUPAC Name(2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)Oc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H10Cl3NO4S2/c1-17(23(19,20)13-5-4-11(16)22-13)7-12(18)21-10-3-2-8(14)6-9(10)15/h2-6H,7H2,1H3
InChIKeyWLENCESDSHCWTG-UHFFFAOYSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.72
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 18227111
(2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 26199574
(2,4-dichlorophenyl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 16560681
methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate
CID 31527570
benzyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 7804745
N-(3-chlorophenyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide
CID 9412118
2-(4-fluorophenoxy)ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 7804721
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(1-hydroxypropan-2-yl)acetamide
CID 78857238
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 38253630
3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 78772421
(2-morpholin-4-yl-2-oxoethyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 7804748
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,6-difluorophenyl)acetamide
CID 51158900

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate?
The IUPAC name of (2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate (CID 18287790) is (2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate?
The canonical SMILES for (2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate is CN(CC(=O)Oc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate?
The InChIKey is WLENCESDSHCWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NO4S2/c1-17(23(19,20)13-5-4-11(16)22-13)7-12(18)21-10-3-2-8(14)6-9(10)15/h2-6H,7H2,1H3.
What are the key properties of (2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate?
(2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate has a molecular weight of 414.72 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 18287790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).