N-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide

C19H17Cl2FN4O4S — CID 69407531

IUPACN-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
SMILESCCOc1nc(Oc2ccc(CN)c(F)c2)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H17Cl2FN4O4S/c1-2-29-19-18(26-31(27,28)15-5-3-4-13(20)17(15)21)24-10-16(25-19)30-12-7-6-11(9-23)14(22)8-12/h3-8,10H,2,9,23H2,1H3,(H,24,26)
InChIKeyJGSGWUMGHKIGRO-UHFFFAOYSA-N
MW487.34 g/mol
LogP4.37
Rot. Bonds8

About N-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide

N-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide (PubChem CID 69407531) has the molecular formula C19H17Cl2FN4O4S and a molecular weight of 487.34 g/mol. Its IUPAC name is N-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
PubChem CID69407531
Molecular FormulaC19H17Cl2FN4O4S
Molecular Weight487.34 g/mol
Exact Mass486.03
IUPAC NameN-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
SMILESCCOc1nc(Oc2ccc(CN)c(F)c2)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H17Cl2FN4O4S/c1-2-29-19-18(26-31(27,28)15-5-3-4-13(20)17(15)21)24-10-16(25-19)30-12-7-6-11(9-23)14(22)8-12/h3-8,10H,2,9,23H2,1H3,(H,24,26)
InChIKeyJGSGWUMGHKIGRO-UHFFFAOYSA-N
XLogP4.37
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
The IUPAC name of N-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide (CID 69407531) is N-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide is CCOc1nc(Oc2ccc(CN)c(F)c2)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
The InChIKey is JGSGWUMGHKIGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O4S/c1-2-29-19-18(26-31(27,28)15-5-3-4-13(20)17(15)21)24-10-16(25-19)30-12-7-6-11(9-23)14(22)8-12/h3-8,10H,2,9,23H2,1H3,(H,24,26).
What are the key properties of N-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
N-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 487.34 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(aminomethyl)-3-fluorophenoxy]-3-ethoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 69407531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).