N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide

C26H26FN3O3S2 — CID 162673794

IUPACN'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide
SMILESCCCCC/C(=N\S(=O)(=O)Cc1ccccc1)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1
InChIInChI=1S/C26H26FN3O3S2/c1-2-3-5-10-25(30-35(31,32)18-19-8-6-4-7-9-19)29-20-11-12-23(21(27)17-20)33-24-13-15-28-22-14-16-34-26(22)24/h4,6-9,11-17H,2-3,5,10,18H2,1H3,(H,29,30)
InChIKeySGDLGPOJPFSIAR-UHFFFAOYSA-N
MW511.64 g/mol
LogP7.15
Rot. Bonds10

About N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide

N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide (PubChem CID 162673794) has the molecular formula C26H26FN3O3S2 and a molecular weight of 511.64 g/mol. Its IUPAC name is N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide.

Molecular Properties

Compound NameN'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide
PubChem CID162673794
Molecular FormulaC26H26FN3O3S2
Molecular Weight511.64 g/mol
Exact Mass511.14
IUPAC NameN'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide
SMILESCCCCC/C(=N\S(=O)(=O)Cc1ccccc1)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1
InChIInChI=1S/C26H26FN3O3S2/c1-2-3-5-10-25(30-35(31,32)18-19-8-6-4-7-9-19)29-20-11-12-23(21(27)17-20)33-24-13-15-28-22-14-16-34-26(22)24/h4,6-9,11-17H,2-3,5,10,18H2,1H3,(H,29,30)
InChIKeySGDLGPOJPFSIAR-UHFFFAOYSA-N
XLogP7.15
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide
CID 162674405
N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-thiophen-2-ylacetamide
CID 86604181
1-(4-chlorophenyl)-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 24983543
N'-[(4-chlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide
CID 162671168
N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide
CID 162672892
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide
CID 24983322
N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 73309223
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 11713310
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87765837
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide
CID 24983345
N-[[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
CID 87541682

Frequently Asked Questions

What is the IUPAC name of N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide?
The IUPAC name of N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide (CID 162673794) is N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide.
What is the SMILES notation for N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide?
The canonical SMILES for N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide is CCCCC/C(=N\S(=O)(=O)Cc1ccccc1)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1.
What is the InChIKey of N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide?
The InChIKey is SGDLGPOJPFSIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S2/c1-2-3-5-10-25(30-35(31,32)18-19-8-6-4-7-9-19)29-20-11-12-23(21(27)17-20)33-24-13-15-28-22-14-16-34-26(22)24/h4,6-9,11-17H,2-3,5,10,18H2,1H3,(H,29,30).
What are the key properties of N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide?
N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide has a molecular weight of 511.64 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide is sourced from PubChem (CID 162673794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).