3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide

C11H19ClN8O3S — CID 173443106

IUPAC3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide
SMILESCC(C)Nc1nc(N)c(C(=O)NC(N)=NS(=O)(=O)N(C)C)nc1Cl
InChIInChI=1S/C11H19ClN8O3S/c1-5(2)15-9-7(12)16-6(8(13)17-9)10(21)18-11(14)19-24(22,23)20(3)4/h5H,1-4H3,(H3,13,15,17)(H3,14,18,19,21)
InChIKeyKHYXFLPGWFOEFU-UHFFFAOYSA-N
MW378.85 g/mol
LogP-0.62
Rot. Bonds5

About 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide

3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide (PubChem CID 173443106) has the molecular formula C11H19ClN8O3S and a molecular weight of 378.85 g/mol. Its IUPAC name is 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide
PubChem CID173443106
Molecular FormulaC11H19ClN8O3S
Molecular Weight378.85 g/mol
Exact Mass378.10
IUPAC Name3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide
SMILESCC(C)Nc1nc(N)c(C(=O)NC(N)=NS(=O)(=O)N(C)C)nc1Cl
InChIInChI=1S/C11H19ClN8O3S/c1-5(2)15-9-7(12)16-6(8(13)17-9)10(21)18-11(14)19-24(22,23)20(3)4/h5H,1-4H3,(H3,13,15,17)(H3,14,18,19,21)
InChIKeyKHYXFLPGWFOEFU-UHFFFAOYSA-N
XLogP-0.62
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 5-0.62
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-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide (CID 173443106) is 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide is CC(C)Nc1nc(N)c(C(=O)NC(N)=NS(=O)(=O)N(C)C)nc1Cl.
What is the InChIKey of 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide?
The InChIKey is KHYXFLPGWFOEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN8O3S/c1-5(2)15-9-7(12)16-6(8(13)17-9)10(21)18-11(14)19-24(22,23)20(3)4/h5H,1-4H3,(H3,13,15,17)(H3,14,18,19,21).
What are the key properties of 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide?
3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide has a molecular weight of 378.85 g/mol, XLogP of -0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 173443106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).