N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide

C22H25FN4OS — CID 137395916

IUPACN-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide
SMILESCCCCCCS(=O)Nc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C22H25FN4OS/c1-2-3-4-7-12-29(28)27-20-9-6-5-8-17(20)16-10-11-18(19(23)13-16)21-14-26-22(24)15-25-21/h5-6,8-11,13-15,27H,2-4,7,12H2,1H3,(H2,24,26)
InChIKeyWOEXYZNTUXCTFQ-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.19
Rot. Bonds9

About N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide

N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide (PubChem CID 137395916) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide.

Molecular Properties

Compound NameN-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide
PubChem CID137395916
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC NameN-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide
SMILESCCCCCCS(=O)Nc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C22H25FN4OS/c1-2-3-4-7-12-29(28)27-20-9-6-5-8-17(20)16-10-11-18(19(23)13-16)21-14-26-22(24)15-25-21/h5-6,8-11,13-15,27H,2-4,7,12H2,1H3,(H2,24,26)
InChIKeyWOEXYZNTUXCTFQ-UHFFFAOYSA-N
XLogP5.19
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide?
The IUPAC name of N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide (CID 137395916) is N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide.
What is the SMILES notation for N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide?
The canonical SMILES for N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide is CCCCCCS(=O)Nc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.
What is the InChIKey of N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide?
The InChIKey is WOEXYZNTUXCTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-2-3-4-7-12-29(28)27-20-9-6-5-8-17(20)16-10-11-18(19(23)13-16)21-14-26-22(24)15-25-21/h5-6,8-11,13-15,27H,2-4,7,12H2,1H3,(H2,24,26).
What are the key properties of N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide?
N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide has a molecular weight of 412.53 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide is sourced from PubChem (CID 137395916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).