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

C22H25ClN4O2S — CID 122185762

IUPAC4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide
SMILESCCNc1nccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25ClN4O2S/c1-5-24-21-20(25-12-13-26-21)18-14-16(23)8-11-19(18)27-30(28,29)17-9-6-15(7-10-17)22(2,3)4/h6-14,27H,5H2,1-4H3,(H,24,26)
InChIKeyWAMZSBDDHYCFLK-UHFFFAOYSA-N
MW444.99 g/mol
LogP5.33
Rot. Bonds6

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

4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide (PubChem CID 122185762) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide
PubChem CID122185762
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide
SMILESCCNc1nccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25ClN4O2S/c1-5-24-21-20(25-12-13-26-21)18-14-16(23)8-11-19(18)27-30(28,29)17-9-6-15(7-10-17)22(2,3)4/h6-14,27H,5H2,1-4H3,(H,24,26)
InChIKeyWAMZSBDDHYCFLK-UHFFFAOYSA-N
XLogP5.33
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.99
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide (CID 122185762) is 4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide is CCNc1nccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
The InChIKey is WAMZSBDDHYCFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-5-24-21-20(25-12-13-26-21)18-14-16(23)8-11-19(18)27-30(28,29)17-9-6-15(7-10-17)22(2,3)4/h6-14,27H,5H2,1-4H3,(H,24,26).
What are the key properties of 4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 444.99 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-[3-(ethylamino)pyrazin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 122185762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).