(2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate

C14H13Cl2NO4S2 — CID 26199574

IUPAC(2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
SMILESCc1ccc(Cl)c(OC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H13Cl2NO4S2/c1-9-3-4-10(15)11(7-9)21-13(18)8-17(2)23(19,20)14-6-5-12(16)22-14/h3-7H,8H2,1-2H3
InChIKeyKNCNQDDYCUXNMY-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.59
Rot. Bonds5

About (2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate

(2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate (PubChem CID 26199574) has the molecular formula C14H13Cl2NO4S2 and a molecular weight of 394.30 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
PubChem CID26199574
Molecular FormulaC14H13Cl2NO4S2
Molecular Weight394.30 g/mol
Exact Mass392.97
IUPAC Name(2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
SMILESCc1ccc(Cl)c(OC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H13Cl2NO4S2/c1-9-3-4-10(15)11(7-9)21-13(18)8-17(2)23(19,20)14-6-5-12(16)22-14/h3-7H,8H2,1-2H3
InChIKeyKNCNQDDYCUXNMY-UHFFFAOYSA-N
XLogP3.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.59
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

(2,4-dichlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 18287790
(2-chlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 18227111
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
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(3-methylphenyl)acetamide
CID 9341591
methyl 2-chloro-5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 38238252
2-(4-fluorophenoxy)ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 7804721
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(1-hydroxypropan-2-yl)acetamide
CID 78857238
(2,4-dichlorophenyl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 16560681
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 38253630

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate?
The IUPAC name of (2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate (CID 26199574) is (2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate?
The canonical SMILES for (2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate is Cc1ccc(Cl)c(OC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate?
The InChIKey is KNCNQDDYCUXNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4S2/c1-9-3-4-10(15)11(7-9)21-13(18)8-17(2)23(19,20)14-6-5-12(16)22-14/h3-7H,8H2,1-2H3.
What are the key properties of (2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate?
(2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate has a molecular weight of 394.30 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 26199574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).