3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide

C22H22N6O5S — CID 10480392

IUPAC3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H22N6O5S/c23-21-20(22(29)25-13-16-5-1-2-6-19(16)28(30)31)26-18(14-24-21)15-7-9-17(10-8-15)34(32,33)27-11-3-4-12-27/h1-2,5-10,14H,3-4,11-13H2,(H2,23,24)(H,25,29)
InChIKeyRZJAIGVDGFLKBP-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.35
Rot. Bonds7

About 3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide

3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide (PubChem CID 10480392) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
PubChem CID10480392
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC Name3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H22N6O5S/c23-21-20(22(29)25-13-16-5-1-2-6-19(16)28(30)31)26-18(14-24-21)15-7-9-17(10-8-15)34(32,33)27-11-3-4-12-27/h1-2,5-10,14H,3-4,11-13H2,(H2,23,24)(H,25,29)
InChIKeyRZJAIGVDGFLKBP-UHFFFAOYSA-N
XLogP2.35
TPSA161.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
CID 10345359
3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 10346194
3-amino-N-[(2-nitrophenyl)methyl]pyrazine-2-carboxamide
CID 47290749
3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride
CID 87503599
3-amino-N-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CID 10367481
3-amino-N-[4-[(dimethylamino)methyl]-3-pyridinyl]-6-(4-piperidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide;hydrochloride
CID 10280106
3-amino-N-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride
CID 10367480
3-amino-6-(4-morpholin-4-ylsulfonylphenyl)-N-pyridin-3-ylpyrazine-2-carboxamide
CID 10297008
N-[(2-chlorophenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2710119
2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5181244
3-amino-N-(3-cyanophenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride
CID 10052171
2-(2-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide
CID 52662793

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide (CID 10480392) is 3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide is Nc1ncc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C(=O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide?
The InChIKey is RZJAIGVDGFLKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c23-21-20(22(29)25-13-16-5-1-2-6-19(16)28(30)31)26-18(14-24-21)15-7-9-17(10-8-15)34(32,33)27-11-3-4-12-27/h1-2,5-10,14H,3-4,11-13H2,(H2,23,24)(H,25,29).
What are the key properties of 3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide?
3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide has a molecular weight of 482.52 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 10480392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).