N-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide

C12H10Cl3NO3S3 — CID 139687198

IUPACN-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide
SMILESO=C(c1cc(CCNS(=O)(=O)c2cccs2)cs1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H10Cl3NO3S3/c13-12(14,15)11(17)9-6-8(7-21-9)3-4-16-22(18,19)10-2-1-5-20-10/h1-2,5-7,16H,3-4H2
InChIKeyZKQZXTSLTXWBKP-UHFFFAOYSA-N
MW418.78 g/mol
LogP3.88
Rot. Bonds6

About N-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide

N-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide (PubChem CID 139687198) has the molecular formula C12H10Cl3NO3S3 and a molecular weight of 418.78 g/mol. Its IUPAC name is N-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide
PubChem CID139687198
Molecular FormulaC12H10Cl3NO3S3
Molecular Weight418.78 g/mol
Exact Mass416.89
IUPAC NameN-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide
SMILESO=C(c1cc(CCNS(=O)(=O)c2cccs2)cs1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H10Cl3NO3S3/c13-12(14,15)11(17)9-6-8(7-21-9)3-4-16-22(18,19)10-2-1-5-20-10/h1-2,5-7,16H,3-4H2
InChIKeyZKQZXTSLTXWBKP-UHFFFAOYSA-N
XLogP3.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.78
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]thiophene-2-sulfonamide
CID 9301774
N-[2-(3,4-dichlorophenyl)ethyl]thiophene-2-sulfonamide
CID 3810708
N-[2-(2-hydroxyphenyl)ethyl]thiophene-2-sulfonamide
CID 110605316
3-(thiophen-2-ylsulfonylamino)propanoate
CID 3420084
N-(2-phenylethyl)-2-(thiophen-2-ylsulfonylamino)acetamide
CID 31972396
N-[3-(3-hydroxyphenyl)propyl]thiophene-2-sulfonamide
CID 110667301
N-[2-(4-chlorophenyl)ethyl]-2-(thiophen-2-ylsulfonylamino)acetamide
CID 22422194
N-(4-phenylbutyl)thiophene-2-sulfonamide
CID 3802488
N-[2-(methylamino)ethyl]thiophene-2-sulfonamide
CID 62658549
N-[[3-(chloromethyl)phenyl]methyl]thiophene-2-sulfonamide
CID 65032752
N-[2-(1,3-benzoxazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 110707437
tert-butyl N-[2-(thiophen-2-ylsulfonylamino)ethyl]carbamate
CID 47454485

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide (CID 139687198) is N-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide is O=C(c1cc(CCNS(=O)(=O)c2cccs2)cs1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide?
The InChIKey is ZKQZXTSLTXWBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3NO3S3/c13-12(14,15)11(17)9-6-8(7-21-9)3-4-16-22(18,19)10-2-1-5-20-10/h1-2,5-7,16H,3-4H2.
What are the key properties of N-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide?
N-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide has a molecular weight of 418.78 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2,2,2-trichloroacetyl)thiophen-3-yl]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 139687198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).