N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide

C21H20ClFN2O3S3 — CID 30278205

IUPACN-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1cccs1)NCCCSc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClFN2O3S3/c22-16-4-10-19(11-5-16)29-14-2-12-24-20(26)15-25(18-8-6-17(23)7-9-18)31(27,28)21-3-1-13-30-21/h1,3-11,13H,2,12,14-15H2,(H,24,26)
InChIKeyKDHZCIGQMYAQCI-UHFFFAOYSA-N
MW499.05 g/mol
LogP5.03
Rot. Bonds10

About N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide

N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide (PubChem CID 30278205) has the molecular formula C21H20ClFN2O3S3 and a molecular weight of 499.05 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
PubChem CID30278205
Molecular FormulaC21H20ClFN2O3S3
Molecular Weight499.05 g/mol
Exact Mass498.03
IUPAC NameN-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1cccs1)NCCCSc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClFN2O3S3/c22-16-4-10-19(11-5-16)29-14-2-12-24-20(26)15-25(18-8-6-17(23)7-9-18)31(27,28)21-3-1-13-30-21/h1,3-11,13H,2,12,14-15H2,(H,24,26)
InChIKeyKDHZCIGQMYAQCI-UHFFFAOYSA-N
XLogP5.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.05
LogP ≤ 55.03
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

2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)-N-(3-methoxypropyl)acetamide
CID 30257544
N-[3-(dimethylamino)propyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 30271860
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30278173
N-(3-ethoxypropyl)-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 30268780
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 30272234
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30219768
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30242190
2-(N-(4-fluorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30249007
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30205702
N-[2-(4-chlorophenyl)ethyl]-2-(4-methyl-N-thiophen-2-ylsulfonylanilino)acetamide
CID 20855632
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30245911
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 30223775

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide?
The IUPAC name of N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide (CID 30278205) is N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide?
The canonical SMILES for N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide is O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1cccs1)NCCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide?
The InChIKey is KDHZCIGQMYAQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3S3/c22-16-4-10-19(11-5-16)29-14-2-12-24-20(26)15-25(18-8-6-17(23)7-9-18)31(27,28)21-3-1-13-30-21/h1,3-11,13H,2,12,14-15H2,(H,24,26).
What are the key properties of N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide?
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide has a molecular weight of 499.05 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide is sourced from PubChem (CID 30278205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).