3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide

C21H19ClN4O4S — CID 156816583

IUPAC3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccc(S(=O)(=O)CC2COC2)cc1
InChIInChI=1S/C21H19ClN4O4S/c22-15-3-1-14(2-4-15)18-9-24-20(23)19(26-18)21(27)25-16-5-7-17(8-6-16)31(28,29)12-13-10-30-11-13/h1-9,13H,10-12H2,(H2,23,24)(H,25,27)
InChIKeySMBUCLAXGQTGEP-UHFFFAOYSA-N
MW458.93 g/mol
LogP3.05
Rot. Bonds6

About 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide

3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (PubChem CID 156816583) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
PubChem CID156816583
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Name3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccc(S(=O)(=O)CC2COC2)cc1
InChIInChI=1S/C21H19ClN4O4S/c22-15-3-1-14(2-4-15)18-9-24-20(23)19(26-18)21(27)25-16-5-7-17(8-6-16)31(28,29)12-13-10-30-11-13/h1-9,13H,10-12H2,(H2,23,24)(H,25,27)
InChIKeySMBUCLAXGQTGEP-UHFFFAOYSA-N
XLogP3.05
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (CID 156816583) is 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is Nc1ncc(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccc(S(=O)(=O)CC2COC2)cc1.
What is the InChIKey of 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is SMBUCLAXGQTGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c22-15-3-1-14(2-4-15)18-9-24-20(23)19(26-18)21(27)25-16-5-7-17(8-6-16)31(28,29)12-13-10-30-11-13/h1-9,13H,10-12H2,(H2,23,24)(H,25,27).
What are the key properties of 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 458.93 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 156816583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).