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

C22H21ClN4O4S — CID 156817275

IUPAC3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESCN(C(=O)c1nc(-c2ccc(Cl)cc2)cnc1N)c1ccc(S(=O)(=O)CC2COC2)cc1
InChIInChI=1S/C22H21ClN4O4S/c1-27(17-6-8-18(9-7-17)32(29,30)13-14-11-31-12-14)22(28)20-21(24)25-10-19(26-20)15-2-4-16(23)5-3-15/h2-10,14H,11-13H2,1H3,(H2,24,25)
InChIKeyROXVHPRSEHUTQC-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.08
Rot. Bonds6

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

3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (PubChem CID 156817275) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is 3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
PubChem CID156817275
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC Name3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESCN(C(=O)c1nc(-c2ccc(Cl)cc2)cnc1N)c1ccc(S(=O)(=O)CC2COC2)cc1
InChIInChI=1S/C22H21ClN4O4S/c1-27(17-6-8-18(9-7-17)32(29,30)13-14-11-31-12-14)22(28)20-21(24)25-10-19(26-20)15-2-4-16(23)5-3-15/h2-10,14H,11-13H2,1H3,(H2,24,25)
InChIKeyROXVHPRSEHUTQC-UHFFFAOYSA-N
XLogP3.08
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (CID 156817275) is 3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is CN(C(=O)c1nc(-c2ccc(Cl)cc2)cnc1N)c1ccc(S(=O)(=O)CC2COC2)cc1.
What is the InChIKey of 3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is ROXVHPRSEHUTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-27(17-6-8-18(9-7-17)32(29,30)13-14-11-31-12-14)22(28)20-21(24)25-10-19(26-20)15-2-4-16(23)5-3-15/h2-10,14H,11-13H2,1H3,(H2,24,25).
What are the key properties of 3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 472.95 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 156817275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).