2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate

C15H16ClN5O4S2 — CID 139606826

IUPAC2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate
SMILESO=[N+]([O-])N=C(NCc1ccc(Cl)nc1)SCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H16ClN5O4S2/c16-14-7-6-12(10-17-14)11-18-15(20-21(22)23)26-9-8-19-27(24,25)13-4-2-1-3-5-13/h1-7,10,19H,8-9,11H2,(H,18,20)
InChIKeyVQOIQCCKODUHCA-UHFFFAOYSA-N
MW429.91 g/mol
LogP2.08
Rot. Bonds8

About 2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate

2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate (PubChem CID 139606826) has the molecular formula C15H16ClN5O4S2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate.

Molecular Properties

Compound Name2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate
PubChem CID139606826
Molecular FormulaC15H16ClN5O4S2
Molecular Weight429.91 g/mol
Exact Mass429.03
IUPAC Name2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate
SMILESO=[N+]([O-])N=C(NCc1ccc(Cl)nc1)SCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H16ClN5O4S2/c16-14-7-6-12(10-17-14)11-18-15(20-21(22)23)26-9-8-19-27(24,25)13-4-2-1-3-5-13/h1-7,10,19H,8-9,11H2,(H,18,20)
InChIKeyVQOIQCCKODUHCA-UHFFFAOYSA-N
XLogP2.08
TPSA126.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide
CID 172949655
6-chloro-N-[2-(4-chlorophenyl)sulfanylethyl]pyridine-3-sulfonamide
CID 28533546
6-chloro-N-(2-hydroxyethyl)pyridine-3-sulfonamide
CID 4862052
6-chloro-N-[3-[(6-chloro-3-pyridinyl)sulfonylamino]propyl]pyridine-3-sulfonamide
CID 4729949
2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide
CID 31411571
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
6-chloro-N-[(4-chlorophenyl)methyl]pyridine-3-sulfonamide
CID 826869
N-[2-[(6-chloro-3-pyridinyl)sulfonylamino]ethyl]acetamide
CID 26943001
ethyl N-[[4-(2-phenoxyethylsulfamoyl)phenyl]methyl]carbamate
CID 17383331
6-chloro-N-(5-hydroxypentyl)pyridine-3-sulfonamide
CID 107317222

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate?
The IUPAC name of 2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate (CID 139606826) is 2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate.
What is the SMILES notation for 2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate?
The canonical SMILES for 2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate is O=[N+]([O-])N=C(NCc1ccc(Cl)nc1)SCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate?
The InChIKey is VQOIQCCKODUHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O4S2/c16-14-7-6-12(10-17-14)11-18-15(20-21(22)23)26-9-8-19-27(24,25)13-4-2-1-3-5-13/h1-7,10,19H,8-9,11H2,(H,18,20).
What are the key properties of 2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate?
2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate has a molecular weight of 429.91 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate is sourced from PubChem (CID 139606826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).