3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C19H25ClN8O4S — CID 11526144

IUPAC3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(=O)CCS(=O)(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C19H25ClN8O4S/c20-15-17(23)27-16(22)14(26-15)18(30)28-19(24)25-9-2-1-3-11-4-6-12(7-5-11)33(31,32)10-8-13(21)29/h4-7H,1-3,8-10H2,(H2,21,29)(H4,22,23,27)(H3,24,25,28,30)
InChIKeyLPSBDHKMRVIFOV-UHFFFAOYSA-N
MW496.98 g/mol
LogP0.01
Rot. Bonds10

About 3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 11526144) has the molecular formula C19H25ClN8O4S and a molecular weight of 496.98 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID11526144
Molecular FormulaC19H25ClN8O4S
Molecular Weight496.98 g/mol
Exact Mass496.14
IUPAC Name3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(=O)CCS(=O)(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C19H25ClN8O4S/c20-15-17(23)27-16(22)14(26-15)18(30)28-19(24)25-9-2-1-3-11-4-6-12(7-5-11)33(31,32)10-8-13(21)29/h4-7H,1-3,8-10H2,(H2,21,29)(H4,22,23,27)(H3,24,25,28,30)
InChIKeyLPSBDHKMRVIFOV-UHFFFAOYSA-N
XLogP0.01
TPSA222.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 50.01
H-Bond Donors ≤ 55
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'}

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Related Compounds

N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-(4-phenylbutyl)guanidine
CID 11553041
4-[4-[[Amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzenesulfonic acid
CID 44413623
3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;methanesulfonic acid
CID 45489143
3-amino-5-(2-benzylsulfanylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
CID 57390906
3-amino-5-(2-benzylsulfanylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
CID 57390907
3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
CID 57394422
3-amino-5-(2-benzylsulfonylethylamino)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
CID 57394423
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide;hydrochloride
CID 57401406
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-[(4-methylphenyl)sulfonylamino]ethylamino]pyrazine-2-carboxamide
CID 57401407
3,5-diamino-6-chloro-N-[8-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 58447592
3,5-diamino-6-chloro-N-[8-[[4-phenyl-5-(trifluoromethyl)-2,3-dihydrothiophen-3-yl]sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 162600625
3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 10052804

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 11526144) is 3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is NC(=O)CCS(=O)(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is LPSBDHKMRVIFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN8O4S/c20-15-17(23)27-16(22)14(26-15)18(30)28-19(24)25-9-2-1-3-11-4-6-12(7-5-11)33(31,32)10-8-13(21)29/h4-7H,1-3,8-10H2,(H2,21,29)(H4,22,23,27)(H3,24,25,28,30).
What are the key properties of 3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 496.98 g/mol, XLogP of 0.01, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-(3-amino-3-oxopropyl)sulfonylphenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 11526144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).