ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate

C14H15ClN2O4S — CID 5278337

IUPACethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(C)cc1S(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C14H15ClN2O4S/c1-3-21-14(18)10-7-17(2)8-13(10)22(19,20)12-6-9(15)4-5-11(12)16/h4-8H,3,16H2,1-2H3
InChIKeyKFOVCAKLFDJBFH-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.27
Rot. Bonds4

About ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate

ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate (PubChem CID 5278337) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate
PubChem CID5278337
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Nameethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(C)cc1S(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C14H15ClN2O4S/c1-3-21-14(18)10-7-17(2)8-13(10)22(19,20)12-6-9(15)4-5-11(12)16/h4-8H,3,16H2,1-2H3
InChIKeyKFOVCAKLFDJBFH-UHFFFAOYSA-N
XLogP2.27
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-chloro-2-methylsulfonylbenzoate
CID 82551225
ethyl 5-chloro-2-fluorosulfonylbenzoate
CID 165461101
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 2-chloro-5-[(2,5-dichlorophenyl)sulfonyl-ethylamino]benzoate
CID 100509655
ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate
CID 11056758
ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
propyl 2-amino-4-chlorobenzoate
CID 28690133
ethyl 4-amino-3-bromo-2-chlorobenzoate
CID 171016631
(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 60642858
2-methylsulfonylethyl 2-amino-5-chlorobenzoate
CID 61321513
1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
CID 23502380
ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate
CID 100509678

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate (CID 5278337) is ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate is CCOC(=O)c1cn(C)cc1S(=O)(=O)c1cc(Cl)ccc1N.
What is the InChIKey of ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate?
The InChIKey is KFOVCAKLFDJBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-3-21-14(18)10-7-17(2)8-13(10)22(19,20)12-6-9(15)4-5-11(12)16/h4-8H,3,16H2,1-2H3.
What are the key properties of ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate?
ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate has a molecular weight of 342.80 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 5278337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).