4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide

C12H13N5O4S — CID 133307729

IUPAC4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
SMILESCN(Cc1cnccn1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4S/c1-16(8-9-7-14-4-5-15-9)11-3-2-10(22(13,20)21)6-12(11)17(18)19/h2-7H,8H2,1H3,(H2,13,20,21)
InChIKeyWZMHHYXENPGQDO-UHFFFAOYSA-N
MW323.33 g/mol
LogP0.67
Rot. Bonds5

About 4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide

4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide (PubChem CID 133307729) has the molecular formula C12H13N5O4S and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
PubChem CID133307729
Molecular FormulaC12H13N5O4S
Molecular Weight323.33 g/mol
Exact Mass323.07
IUPAC Name4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
SMILESCN(Cc1cnccn1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4S/c1-16(8-9-7-14-4-5-15-9)11-3-2-10(22(13,20)21)6-12(11)17(18)19/h2-7H,8H2,1H3,(H2,13,20,21)
InChIKeyWZMHHYXENPGQDO-UHFFFAOYSA-N
XLogP0.67
TPSA132.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide (CID 133307729) is 4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide is CN(Cc1cnccn1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide?
The InChIKey is WZMHHYXENPGQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4S/c1-16(8-9-7-14-4-5-15-9)11-3-2-10(22(13,20)21)6-12(11)17(18)19/h2-7H,8H2,1H3,(H2,13,20,21).
What are the key properties of 4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide?
4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 323.33 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133307729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).