3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline

C42H42N8O9S2 — CID 159148058

IUPAC3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CC2COC2)cc1.Nc1ncc(-c2ccccc2)nc1C(=O)Nc1ccc(S(=O)(=O)CC2COC2)cc1.Nc1ncc(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C21H20N4O4S.C11H9N3O2.C10H13NO3S/c22-20-19(25-18(10-23-20)15-4-2-1-3-5-15)21(26)24-16-6-8-17(9-7-16)30(27,28)13-14-11-29-12-14;12-10-9(11(15)16)14-8(6-13-10)7-4-2-1-3-5-7;11-9-1-3-10(4-2-9)15(12,13)7-8-5-14-6-8/h1-10,14H,11-13H2,(H2,22,23)(H,24,26);1-6H,(H2,12,13)(H,15,16);1-4,8H,5-7,11H2
InChIKeyKIXYHXANSIKRSS-UHFFFAOYSA-N
MW866.98 g/mol
LogP4.51
Rot. Bonds11

About 3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline

3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline (PubChem CID 159148058) has the molecular formula C42H42N8O9S2 and a molecular weight of 866.98 g/mol. Its IUPAC name is 3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline
PubChem CID159148058
Molecular FormulaC42H42N8O9S2
Molecular Weight866.98 g/mol
Exact Mass866.25
IUPAC Name3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CC2COC2)cc1.Nc1ncc(-c2ccccc2)nc1C(=O)Nc1ccc(S(=O)(=O)CC2COC2)cc1.Nc1ncc(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C21H20N4O4S.C11H9N3O2.C10H13NO3S/c22-20-19(25-18(10-23-20)15-4-2-1-3-5-15)21(26)24-16-6-8-17(9-7-16)30(27,28)13-14-11-29-12-14;12-10-9(11(15)16)14-8(6-13-10)7-4-2-1-3-5-7;11-9-1-3-10(4-2-9)15(12,13)7-8-5-14-6-8/h1-10,14H,11-13H2,(H2,22,23)(H,24,26);1-6H,(H2,12,13)(H,15,16);1-4,8H,5-7,11H2
InChIKeyKIXYHXANSIKRSS-UHFFFAOYSA-N
XLogP4.51
TPSA282.76 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.98
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline?
The IUPAC name of 3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline (CID 159148058) is 3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline.
What is the SMILES notation for 3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline?
The canonical SMILES for 3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)CC2COC2)cc1.Nc1ncc(-c2ccccc2)nc1C(=O)Nc1ccc(S(=O)(=O)CC2COC2)cc1.Nc1ncc(-c2ccccc2)nc1C(=O)O.
What is the InChIKey of 3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline?
The InChIKey is KIXYHXANSIKRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S.C11H9N3O2.C10H13NO3S/c22-20-19(25-18(10-23-20)15-4-2-1-3-5-15)21(26)24-16-6-8-17(9-7-16)30(27,28)13-14-11-29-12-14;12-10-9(11(15)16)14-8(6-13-10)7-4-2-1-3-5-7;11-9-1-3-10(4-2-9)15(12,13)7-8-5-14-6-8/h1-10,14H,11-13H2,(H2,22,23)(H,24,26);1-6H,(H2,12,13)(H,15,16);1-4,8H,5-7,11H2.
What are the key properties of 3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline?
3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline has a molecular weight of 866.98 g/mol, XLogP of 4.51, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline is sourced from PubChem (CID 159148058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).