3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide

C18H22ClN7O4S — CID 130433494

IUPAC3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCS(=O)(=O)C(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C18H22ClN7O4S/c1-31(29,30)17(28)11-7-5-10(6-8-11)4-2-3-9-23-18(22)26-16(27)12-14(20)25-15(21)13(19)24-12/h5-8H,2-4,9H2,1H3,(H4,20,21,25)(H3,22,23,26,27)
InChIKeyIMPVIYRNJSKIFZ-UHFFFAOYSA-N
MW467.94 g/mol
LogP0.55
Rot. Bonds7

About 3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 130433494) has the molecular formula C18H22ClN7O4S and a molecular weight of 467.94 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID130433494
Molecular FormulaC18H22ClN7O4S
Molecular Weight467.94 g/mol
Exact Mass467.11
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCS(=O)(=O)C(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C18H22ClN7O4S/c1-31(29,30)17(28)11-7-5-10(6-8-11)4-2-3-9-23-18(22)26-16(27)12-14(20)25-15(21)13(19)24-12/h5-8H,2-4,9H2,1H3,(H4,20,21,25)(H3,22,23,26,27)
InChIKeyIMPVIYRNJSKIFZ-UHFFFAOYSA-N
XLogP0.55
TPSA196.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride
CID 11690136
3,5-diamino-N-[N'-[4-[4-[(1-aminoethylideneamino)methyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59750581
3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11690777
3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11719430
3,5-diamino-N-[N'-[4-[4-[(2-amino-2-oxoethyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 11590131
3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 59750557
3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 118148639
3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 59750587
3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 20760146
3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11646674
3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(dimethylsulfamoyl)propoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 11627851
3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 90988050

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 130433494) is 3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide is CS(=O)(=O)C(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is IMPVIYRNJSKIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O4S/c1-31(29,30)17(28)11-7-5-10(6-8-11)4-2-3-9-23-18(22)26-16(27)12-14(20)25-15(21)13(19)24-12/h5-8H,2-4,9H2,1H3,(H4,20,21,25)(H3,22,23,26,27).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 467.94 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 130433494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).