N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide

C18H18FN5OS — CID 138711929

IUPACN-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide
SMILESNCCNS(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C18H18FN5OS/c19-15-9-12(5-6-14(15)16-10-23-18(21)11-22-16)13-3-1-2-4-17(13)26(25)24-8-7-20/h1-6,9-11,24H,7-8,20H2,(H2,21,23)
InChIKeyPHTTUSQOPYCKBT-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.10
Rot. Bonds6

About N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide

N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide (PubChem CID 138711929) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide
PubChem CID138711929
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC NameN-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide
SMILESNCCNS(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C18H18FN5OS/c19-15-9-12(5-6-14(15)16-10-23-18(21)11-22-16)13-3-1-2-4-17(13)26(25)24-8-7-20/h1-6,9-11,24H,7-8,20H2,(H2,21,23)
InChIKeyPHTTUSQOPYCKBT-UHFFFAOYSA-N
XLogP2.10
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide?
The IUPAC name of N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide (CID 138711929) is N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide?
The canonical SMILES for N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide is NCCNS(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.
What is the InChIKey of N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide?
The InChIKey is PHTTUSQOPYCKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5OS/c19-15-9-12(5-6-14(15)16-10-23-18(21)11-22-16)13-3-1-2-4-17(13)26(25)24-8-7-20/h1-6,9-11,24H,7-8,20H2,(H2,21,23).
What are the key properties of N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide?
N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide has a molecular weight of 371.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide is sourced from PubChem (CID 138711929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).