3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride

C15H19Cl2N7O3S — CID 57394422

IUPAC3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCCS(=O)(=O)Cc2ccccc2)nc1N
InChIInChI=1S/C15H18ClN7O3S.ClH/c16-11-13(22-12(17)10(21-11)14(24)23-15(18)19)20-6-7-27(25,26)8-9-4-2-1-3-5-9;/h1-5H,6-8H2,(H3,17,20,22)(H4,18,19,23,24);1H
InChIKeySTLSJCSDBGYVSM-UHFFFAOYSA-N
MW448.34 g/mol
LogP0.57
Rot. Bonds7

About 3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride

3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride (PubChem CID 57394422) has the molecular formula C15H19Cl2N7O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is 3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
PubChem CID57394422
Molecular FormulaC15H19Cl2N7O3S
Molecular Weight448.34 g/mol
Exact Mass447.06
IUPAC Name3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc(Cl)c(NCCS(=O)(=O)Cc2ccccc2)nc1N
InChIInChI=1S/C15H18ClN7O3S.ClH/c16-11-13(22-12(17)10(21-11)14(24)23-15(18)19)20-6-7-27(25,26)8-9-4-2-1-3-5-9;/h1-5H,6-8H2,(H3,17,20,22)(H4,18,19,23,24);1H
InChIKeySTLSJCSDBGYVSM-UHFFFAOYSA-N
XLogP0.57
TPSA179.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride (CID 57394422) is 3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride is Cl.NC(N)=NC(=O)c1nc(Cl)c(NCCS(=O)(=O)Cc2ccccc2)nc1N.
What is the InChIKey of 3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The InChIKey is STLSJCSDBGYVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN7O3S.ClH/c16-11-13(22-12(17)10(21-11)14(24)23-15(18)19)20-6-7-27(25,26)8-9-4-2-1-3-5-9;/h1-5H,6-8H2,(H3,17,20,22)(H4,18,19,23,24);1H.
What are the key properties of 3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride has a molecular weight of 448.34 g/mol, XLogP of 0.57, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 57394422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).