4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide

C22H25ClN4O3S — CID 122185763

IUPAC4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2NCCO)cc1
InChIInChI=1S/C22H25ClN4O3S/c1-22(2,3)15-4-7-17(8-5-15)31(29,30)27-19-9-6-16(23)14-18(19)20-21(26-12-13-28)25-11-10-24-20/h4-11,14,27-28H,12-13H2,1-3H3,(H,25,26)
InChIKeyORXVVROJGFXMHK-UHFFFAOYSA-N
MW460.99 g/mol
LogP4.30
Rot. Bonds7

About 4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide (PubChem CID 122185763) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide
PubChem CID122185763
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2NCCO)cc1
InChIInChI=1S/C22H25ClN4O3S/c1-22(2,3)15-4-7-17(8-5-15)31(29,30)27-19-9-6-16(23)14-18(19)20-21(26-12-13-28)25-11-10-24-20/h4-11,14,27-28H,12-13H2,1-3H3,(H,25,26)
InChIKeyORXVVROJGFXMHK-UHFFFAOYSA-N
XLogP4.30
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide (CID 122185763) is 4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2NCCO)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
The InChIKey is ORXVVROJGFXMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-22(2,3)15-4-7-17(8-5-15)31(29,30)27-19-9-6-16(23)14-18(19)20-21(26-12-13-28)25-11-10-24-20/h4-11,14,27-28H,12-13H2,1-3H3,(H,25,26).
What are the key properties of 4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 460.99 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-[3-(2-hydroxyethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 122185763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).