3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride

C15H20Cl2N8O3S — CID 57401406

IUPAC3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.Cl
InChIInChI=1S/C15H19ClN8O3S.ClH/c1-8-2-4-9(5-3-8)28(26,27)21-7-6-20-13-11(16)22-10(12(17)23-13)14(25)24-15(18)19;/h2-5,21H,6-7H2,1H3,(H3,17,20,23)(H4,18,19,24,25);1H
InChIKeyXRQYGMPIKDZSAZ-UHFFFAOYSA-N
MW463.35 g/mol
LogP0.25
Rot. Bonds7

About 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride

3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride (PubChem CID 57401406) has the molecular formula C15H20Cl2N8O3S and a molecular weight of 463.35 g/mol. Its IUPAC name is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride
PubChem CID57401406
Molecular FormulaC15H20Cl2N8O3S
Molecular Weight463.35 g/mol
Exact Mass462.08
IUPAC Name3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.Cl
InChIInChI=1S/C15H19ClN8O3S.ClH/c1-8-2-4-9(5-3-8)28(26,27)21-7-6-20-13-11(16)22-10(12(17)23-13)14(25)24-15(18)19;/h2-5,21H,6-7H2,1H3,(H3,17,20,23)(H4,18,19,24,25);1H
InChIKeyXRQYGMPIKDZSAZ-UHFFFAOYSA-N
XLogP0.25
TPSA191.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride (CID 57401406) is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride is Cc1ccc(S(=O)(=O)NCCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.Cl.
What is the InChIKey of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride?
The InChIKey is XRQYGMPIKDZSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN8O3S.ClH/c1-8-2-4-9(5-3-8)28(26,27)21-7-6-20-13-11(16)22-10(12(17)23-13)14(25)24-15(18)19;/h2-5,21H,6-7H2,1H3,(H3,17,20,23)(H4,18,19,24,25);1H.
What are the key properties of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride?
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride has a molecular weight of 463.35 g/mol, XLogP of 0.25, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 57401406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).