N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide

C21H21FN2O3S3 — CID 30263213

IUPACN-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
SMILESO=C(CN(c1ccccc1F)S(=O)(=O)c1cccs1)NCCSCc1ccccc1
InChIInChI=1S/C21H21FN2O3S3/c22-18-9-4-5-10-19(18)24(30(26,27)21-11-6-13-29-21)15-20(25)23-12-14-28-16-17-7-2-1-3-8-17/h1-11,13H,12,14-16H2,(H,23,25)
InChIKeyHVFVBLHYLWBEOK-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.13
Rot. Bonds10

About N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide

N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide (PubChem CID 30263213) has the molecular formula C21H21FN2O3S3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
PubChem CID30263213
Molecular FormulaC21H21FN2O3S3
Molecular Weight464.61 g/mol
Exact Mass464.07
IUPAC NameN-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
SMILESO=C(CN(c1ccccc1F)S(=O)(=O)c1cccs1)NCCSCc1ccccc1
InChIInChI=1S/C21H21FN2O3S3/c22-18-9-4-5-10-19(18)24(30(26,27)21-11-6-13-29-21)15-20(25)23-12-14-28-16-17-7-2-1-3-8-17/h1-11,13H,12,14-16H2,(H,23,25)
InChIKeyHVFVBLHYLWBEOK-UHFFFAOYSA-N
XLogP4.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 30272230
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30278173
N-ethyl-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 30255328
N-[3-(dimethylamino)propyl]-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 30271855
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 30272234
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 30265604
N-(2-benzylbutyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 43901298
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-propan-2-ylacetamide
CID 30255419
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 30265451
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 30255117
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033153
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 17313004

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide (CID 30263213) is N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide is O=C(CN(c1ccccc1F)S(=O)(=O)c1cccs1)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide?
The InChIKey is HVFVBLHYLWBEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S3/c22-18-9-4-5-10-19(18)24(30(26,27)21-11-6-13-29-21)15-20(25)23-12-14-28-16-17-7-2-1-3-8-17/h1-11,13H,12,14-16H2,(H,23,25).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide?
N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide has a molecular weight of 464.61 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide is sourced from PubChem (CID 30263213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).