2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide

C23H24FN5O3S2 — CID 123481480

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NC(S)C3CCCCNC3=O)cc2F)cn1
InChIInChI=1S/C23H24FN5O3S2/c24-18-11-14(8-9-16(18)19-12-28-21(25)13-27-19)15-5-1-2-7-20(15)34(31,32)29-23(33)17-6-3-4-10-26-22(17)30/h1-2,5,7-9,11-13,17,23,29,33H,3-4,6,10H2,(H2,25,28)(H,26,30)
InChIKeyWFALKYLKBYQWDL-UHFFFAOYSA-N
MW501.61 g/mol
LogP2.98
Rot. Bonds6

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide (PubChem CID 123481480) has the molecular formula C23H24FN5O3S2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide
PubChem CID123481480
Molecular FormulaC23H24FN5O3S2
Molecular Weight501.61 g/mol
Exact Mass501.13
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NC(S)C3CCCCNC3=O)cc2F)cn1
InChIInChI=1S/C23H24FN5O3S2/c24-18-11-14(8-9-16(18)19-12-28-21(25)13-27-19)15-5-1-2-7-20(15)34(31,32)29-23(33)17-6-3-4-10-26-22(17)30/h1-2,5,7-9,11-13,17,23,29,33H,3-4,6,10H2,(H2,25,28)(H,26,30)
InChIKeyWFALKYLKBYQWDL-UHFFFAOYSA-N
XLogP2.98
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide (CID 123481480) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide is Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NC(S)C3CCCCNC3=O)cc2F)cn1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide?
The InChIKey is WFALKYLKBYQWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S2/c24-18-11-14(8-9-16(18)19-12-28-21(25)13-27-19)15-5-1-2-7-20(15)34(31,32)29-23(33)17-6-3-4-10-26-22(17)30/h1-2,5,7-9,11-13,17,23,29,33H,3-4,6,10H2,(H2,25,28)(H,26,30).
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide has a molecular weight of 501.61 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide is sourced from PubChem (CID 123481480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).