N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide

C20H22FN5O2S — CID 90313552

IUPACN-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(N)n2)c(F)c1
InChIInChI=1S/C20H22FN5O2S/c1-20(2,3)26-29(27,28)17-7-5-4-6-13(17)12-8-9-14(15(21)10-12)16-11-24-18(22)19(23)25-16/h4-11,26H,1-3H3,(H2,22,24)(H2,23,25)
InChIKeyRKCLORDBWUVMKX-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.19
Rot. Bonds4

About N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide

N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide (PubChem CID 90313552) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide
PubChem CID90313552
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC NameN-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(N)n2)c(F)c1
InChIInChI=1S/C20H22FN5O2S/c1-20(2,3)26-29(27,28)17-7-5-4-6-13(17)12-8-9-14(15(21)10-12)16-11-24-18(22)19(23)25-16/h4-11,26H,1-3H3,(H2,22,24)(H2,23,25)
InChIKeyRKCLORDBWUVMKX-UHFFFAOYSA-N
XLogP3.19
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide (CID 90313552) is N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(N)n2)c(F)c1.
What is the InChIKey of N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide?
The InChIKey is RKCLORDBWUVMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-20(2,3)26-29(27,28)17-7-5-4-6-13(17)12-8-9-14(15(21)10-12)16-11-24-18(22)19(23)25-16/h4-11,26H,1-3H3,(H2,22,24)(H2,23,25).
What are the key properties of N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide?
N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide has a molecular weight of 415.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 90313552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).