3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid

C14H12BrClFN3O4S — CID 141326667

IUPAC3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C14H12BrClFN3O4S/c1-2-20(13-12(14(21)22)18-5-6-19-13)25(23,24)7-8-10(17)4-3-9(15)11(8)16/h3-6H,2,7H2,1H3,(H,21,22)
InChIKeyBPKOUZIWWKQMAW-UHFFFAOYSA-N
MW452.69 g/mol
LogP3.09
Rot. Bonds6

About 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid

3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid (PubChem CID 141326667) has the molecular formula C14H12BrClFN3O4S and a molecular weight of 452.69 g/mol. Its IUPAC name is 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
PubChem CID141326667
Molecular FormulaC14H12BrClFN3O4S
Molecular Weight452.69 g/mol
Exact Mass450.94
IUPAC Name3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C14H12BrClFN3O4S/c1-2-20(13-12(14(21)22)18-5-6-19-13)25(23,24)7-8-10(17)4-3-9(15)11(8)16/h3-6H,2,7H2,1H3,(H,21,22)
InChIKeyBPKOUZIWWKQMAW-UHFFFAOYSA-N
XLogP3.09
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.69
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid (CID 141326667) is 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid is CCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1c(F)ccc(Br)c1Cl.
What is the InChIKey of 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
The InChIKey is BPKOUZIWWKQMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN3O4S/c1-2-20(13-12(14(21)22)18-5-6-19-13)25(23,24)7-8-10(17)4-3-9(15)11(8)16/h3-6H,2,7H2,1H3,(H,21,22).
What are the key properties of 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid has a molecular weight of 452.69 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 141326667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).