N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide

C13H15ClN6O4S2 — CID 142342011

IUPACN-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide
SMILESNS(=O)CC(=O)NCCSc1nonc1/C(=N/c1cccc(Cl)c1)NO
InChIInChI=1S/C13H15ClN6O4S2/c14-8-2-1-3-9(6-8)17-12(18-22)11-13(20-24-19-11)25-5-4-16-10(21)7-26(15)23/h1-3,6,22H,4-5,7,15H2,(H,16,21)(H,17,18)
InChIKeyCKFHCACPAVCDOT-UHFFFAOYSA-N
MW418.89 g/mol
LogP0.61
Rot. Bonds8

About N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide

N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide (PubChem CID 142342011) has the molecular formula C13H15ClN6O4S2 and a molecular weight of 418.89 g/mol. Its IUPAC name is N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide.

Molecular Properties

Compound NameN-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide
PubChem CID142342011
Molecular FormulaC13H15ClN6O4S2
Molecular Weight418.89 g/mol
Exact Mass418.03
IUPAC NameN-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide
SMILESNS(=O)CC(=O)NCCSc1nonc1/C(=N/c1cccc(Cl)c1)NO
InChIInChI=1S/C13H15ClN6O4S2/c14-8-2-1-3-9(6-8)17-12(18-22)11-13(20-24-19-11)25-5-4-16-10(21)7-26(15)23/h1-3,6,22H,4-5,7,15H2,(H,16,21)(H,17,18)
InChIKeyCKFHCACPAVCDOT-UHFFFAOYSA-N
XLogP0.61
TPSA155.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 137223255
N'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 141475064
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfinamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 145335270
2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
CID 137223204
2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide
CID 136600074
4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139507107
2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 139520948
methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride
CID 137359768
N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341885
N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 139520597
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 137359784
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159553360

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide?
The IUPAC name of N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide (CID 142342011) is N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide.
What is the SMILES notation for N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide?
The canonical SMILES for N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide is NS(=O)CC(=O)NCCSc1nonc1/C(=N/c1cccc(Cl)c1)NO.
What is the InChIKey of N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide?
The InChIKey is CKFHCACPAVCDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O4S2/c14-8-2-1-3-9(6-8)17-12(18-22)11-13(20-24-19-11)25-5-4-16-10(21)7-26(15)23/h1-3,6,22H,4-5,7,15H2,(H,16,21)(H,17,18).
What are the key properties of N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide?
N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide has a molecular weight of 418.89 g/mol, XLogP of 0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide is sourced from PubChem (CID 142342011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).