(4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide

C20H29Cl2N7O3S — CID 44547404

IUPAC(4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide
SMILESC[N+](C)(CCCCC[N-]S(=O)(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H29Cl2N7O3S/c1-29(2,13-11-25-20(30)16-18(23)28-19(24)17(22)27-16)12-5-3-4-10-26-33(31,32)15-8-6-14(21)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H5,23,24,25,28,30)
InChIKeySUDXVACPIRPDFR-UHFFFAOYSA-N
MW518.47 g/mol
LogP2.69
Rot. Bonds12

About (4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide

(4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide (PubChem CID 44547404) has the molecular formula C20H29Cl2N7O3S and a molecular weight of 518.47 g/mol. Its IUPAC name is (4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide.

Molecular Properties

Compound Name(4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide
PubChem CID44547404
Molecular FormulaC20H29Cl2N7O3S
Molecular Weight518.47 g/mol
Exact Mass517.14
IUPAC Name(4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide
SMILESC[N+](C)(CCCCC[N-]S(=O)(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H29Cl2N7O3S/c1-29(2,13-11-25-20(30)16-18(23)28-19(24)17(22)27-16)12-5-3-4-10-26-33(31,32)15-8-6-14(21)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H5,23,24,25,28,30)
InChIKeySUDXVACPIRPDFR-UHFFFAOYSA-N
XLogP2.69
TPSA155.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorobenzoyl)amino]ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 57391556
[8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398835
4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 86656641
2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398769
2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398849
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium
CID 58398790
2,6-diamino-3-chloro-5-[2-[dimethyl-[4-(4-methyl-N-sulfinatoanilino)butyl]azaniumyl]ethylcarbamoyl]pyrazine
CID 123219944
2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate
CID 44548667
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium
CID 58398767
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium
CID 87366097
2-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]ethyl-dimethyl-[3-[(4-methylbenzoyl)amino]propyl]azanium
CID 143907715
3,5-diamino-6-chloro-N-[4-(dimethylamino)butyl]pyrazine-2-carboxamide
CID 57393343

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide?
The IUPAC name of (4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide (CID 44547404) is (4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide.
What is the SMILES notation for (4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide?
The canonical SMILES for (4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide is C[N+](C)(CCCCC[N-]S(=O)(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of (4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide?
The InChIKey is SUDXVACPIRPDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N7O3S/c1-29(2,13-11-25-20(30)16-18(23)28-19(24)17(22)27-16)12-5-3-4-10-26-33(31,32)15-8-6-14(21)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H5,23,24,25,28,30).
What are the key properties of (4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide?
(4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide has a molecular weight of 518.47 g/mol, XLogP of 2.69, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)sulfonyl-[5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]pentyl]azanide is sourced from PubChem (CID 44547404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).