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

C21H23ClN4O2S — CID 122185761

IUPAC4-tert-butyl-N-[4-chloro-2-[3-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide
SMILESCNc1nccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23ClN4O2S/c1-21(2,3)14-5-8-16(9-6-14)29(27,28)26-18-10-7-15(22)13-17(18)19-20(23-4)25-12-11-24-19/h5-13,26H,1-4H3,(H,23,25)
InChIKeyXERBKASFOWODGK-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.94
Rot. Bonds5

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

4-tert-butyl-N-[4-chloro-2-[3-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide (PubChem CID 122185761) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-[3-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-[3-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide
PubChem CID122185761
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name4-tert-butyl-N-[4-chloro-2-[3-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide
SMILESCNc1nccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23ClN4O2S/c1-21(2,3)14-5-8-16(9-6-14)29(27,28)26-18-10-7-15(22)13-17(18)19-20(23-4)25-12-11-24-19/h5-13,26H,1-4H3,(H,23,25)
InChIKeyXERBKASFOWODGK-UHFFFAOYSA-N
XLogP4.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.94
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-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-[3-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide (CID 122185761) is 4-tert-butyl-N-[4-chloro-2-[3-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-[3-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-[3-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide is CNc1nccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-[3-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
The InChIKey is XERBKASFOWODGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-21(2,3)14-5-8-16(9-6-14)29(27,28)26-18-10-7-15(22)13-17(18)19-20(23-4)25-12-11-24-19/h5-13,26H,1-4H3,(H,23,25).
What are the key properties of 4-tert-butyl-N-[4-chloro-2-[3-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-[3-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 430.96 g/mol, XLogP of 4.94, 5 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-(methylamino)pyrazin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 122185761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).