3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide

C13H21ClN8O3S — CID 173443286

IUPAC3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide
SMILESCN(C)S(=O)(=O)N=C(N)NC(=O)c1nc(Cl)c(N2CCCCC2)nc1N
InChIInChI=1S/C13H21ClN8O3S/c1-21(2)26(24,25)20-13(16)19-12(23)8-10(15)18-11(9(14)17-8)22-6-4-3-5-7-22/h3-7H2,1-2H3,(H2,15,18)(H3,16,19,20,23)
InChIKeyNBUUSRCANPWYQC-UHFFFAOYSA-N
MW404.88 g/mol
LogP-0.45
Rot. Bonds4

About 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide

3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide (PubChem CID 173443286) has the molecular formula C13H21ClN8O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide
PubChem CID173443286
Molecular FormulaC13H21ClN8O3S
Molecular Weight404.88 g/mol
Exact Mass404.11
IUPAC Name3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide
SMILESCN(C)S(=O)(=O)N=C(N)NC(=O)c1nc(Cl)c(N2CCCCC2)nc1N
InChIInChI=1S/C13H21ClN8O3S/c1-21(2)26(24,25)20-13(16)19-12(23)8-10(15)18-11(9(14)17-8)22-6-4-3-5-7-22/h3-7H2,1-2H3,(H2,15,18)(H3,16,19,20,23)
InChIKeyNBUUSRCANPWYQC-UHFFFAOYSA-N
XLogP-0.45
TPSA159.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
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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Related Compounds

3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(methylamino)pyrazine-2-carboxamide
CID 173443724
3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide
CID 173443106
3-amino-5-(azepan-1-yl)-6-chloropyrazine-2-carboxamide
CID 102060931
3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propylamino)pyrazine-2-carboxamide
CID 173443251
3,5-diamino-N-[(E)-N'-(dimethylsulfamoyl)carbamimidoyl]-6-fluoropyrazine-2-carboxamide
CID 88783562
ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate
CID 54153949
5-amino-3-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
CID 11472419
methyl 3-amino-6-chloro-5-piperazin-1-ylpyrazine-2-carboxylate;hydrochloride
CID 90674683
3,5-diamino-N-[N'-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]-1,4-diazepan-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468340
3,5-diamino-N-[N'-[5-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]-1,4-diazepan-1-yl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468243
3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 89302969
3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 24739919

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide (CID 173443286) is 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide is CN(C)S(=O)(=O)N=C(N)NC(=O)c1nc(Cl)c(N2CCCCC2)nc1N.
What is the InChIKey of 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide?
The InChIKey is NBUUSRCANPWYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN8O3S/c1-21(2)26(24,25)20-13(16)19-12(23)8-10(15)18-11(9(14)17-8)22-6-4-3-5-7-22/h3-7H2,1-2H3,(H2,15,18)(H3,16,19,20,23).
What are the key properties of 3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide?
3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-piperidin-1-ylpyrazine-2-carboxamide has a molecular weight of 404.88 g/mol, XLogP of -0.45, 4 rotatable bonds, 3 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-piperidin-1-ylpyrazine-2-carboxamide is sourced from PubChem (CID 173443286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).