2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium

C17H25ClN7O3S+ — CID 58398849

IUPAC2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
SMILESC[N+](C)(CCNC(=O)c1nc(Cl)c(N)nc1N)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24ClN7O3S/c1-25(2,11-9-22-29(27,28)12-6-4-3-5-7-12)10-8-21-17(26)13-15(19)24-16(20)14(18)23-13/h3-7,22H,8-11H2,1-2H3,(H4-,19,20,21,24,26)/p+1
InChIKeyRTRVXGLVDNPUQE-UHFFFAOYSA-O
MW442.95 g/mol
LogP0.08
Rot. Bonds9

About 2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium

2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium (PubChem CID 58398849) has the molecular formula C17H25ClN7O3S+ and a molecular weight of 442.95 g/mol. Its IUPAC name is 2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
PubChem CID58398849
Molecular FormulaC17H25ClN7O3S+
Molecular Weight442.95 g/mol
Exact Mass442.14
IUPAC Name2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
SMILESC[N+](C)(CCNC(=O)c1nc(Cl)c(N)nc1N)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24ClN7O3S/c1-25(2,11-9-22-29(27,28)12-6-4-3-5-7-12)10-8-21-17(26)13-15(19)24-16(20)14(18)23-13/h3-7,22H,8-11H2,1-2H3,(H4-,19,20,21,24,26)/p+1
InChIKeyRTRVXGLVDNPUQE-UHFFFAOYSA-O
XLogP0.08
TPSA153.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium
CID 87366097
[8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398835
benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium
CID 44548665
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[3-[3-(2-iminopropylsulfonyl)-4-methoxyphenyl]-3-phenylpropanoyl]amino]ethyl]-dimethylazanium
CID 58398848
3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 87764752
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium
CID 58398767
benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium
CID 88860191
3,5-diamino-6-chloro-N-[4-(dimethylamino)butyl]pyrazine-2-carboxamide
CID 57393343
3,5-diamino-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-chloropyrazine-2-carboxamide
CID 86656628
[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium
CID 58398836
2-[2-(benzenesulfonamido)ethylcarbamoyl]benzoic acid
CID 113083408

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The IUPAC name of 2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium (CID 58398849) is 2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium.
What is the SMILES notation for 2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The canonical SMILES for 2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium is C[N+](C)(CCNC(=O)c1nc(Cl)c(N)nc1N)CCNS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The InChIKey is RTRVXGLVDNPUQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24ClN7O3S/c1-25(2,11-9-22-29(27,28)12-6-4-3-5-7-12)10-8-21-17(26)13-15(19)24-16(20)14(18)23-13/h3-7,22H,8-11H2,1-2H3,(H4-,19,20,21,24,26)/p+1.
What are the key properties of 2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium has a molecular weight of 442.95 g/mol, XLogP of 0.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium is sourced from PubChem (CID 58398849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).