N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide

C13H14FN3O4S3 — CID 122161271

IUPACN-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide
SMILESCN1c2ccc(F)cc2N(CCNS(=O)(=O)c2cccs2)S1(=O)=O
InChIInChI=1S/C13H14FN3O4S3/c1-16-11-5-4-10(14)9-12(11)17(24(16,20)21)7-6-15-23(18,19)13-3-2-8-22-13/h2-5,8-9,15H,6-7H2,1H3
InChIKeyKHPSFAQZFZVTTG-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.37
Rot. Bonds5

About N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide

N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide (PubChem CID 122161271) has the molecular formula C13H14FN3O4S3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide
PubChem CID122161271
Molecular FormulaC13H14FN3O4S3
Molecular Weight391.47 g/mol
Exact Mass391.01
IUPAC NameN-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide
SMILESCN1c2ccc(F)cc2N(CCNS(=O)(=O)c2cccs2)S1(=O)=O
InChIInChI=1S/C13H14FN3O4S3/c1-16-11-5-4-10(14)9-12(11)17(24(16,20)21)7-6-15-23(18,19)13-3-2-8-22-13/h2-5,8-9,15H,6-7H2,1H3
InChIKeyKHPSFAQZFZVTTG-UHFFFAOYSA-N
XLogP1.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]methanesulfonamide
CID 122161269
N-[2-(2,4-difluorophenyl)ethyl]thiophene-2-sulfonamide
CID 110789033
N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 91007223
N-[2-(methylamino)ethyl]thiophene-2-sulfonamide
CID 62658549
N-[3-(4-fluorophenoxy)propyl]thiophene-2-sulfonamide
CID 47474310
N-[2-(2-cyano-4-fluoroanilino)ethyl]thiophene-2-sulfonamide
CID 133397458
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]thiophene-2-sulfonamide
CID 42389425
N-pentylthiophene-2-sulfonamide
CID 5150701
N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]thiophene-2-sulfonamide
CID 113066996
N-[2-(4-bromopyrazol-1-yl)ethyl]thiophene-2-sulfonamide
CID 22208778
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-sulfonamide
CID 47097552
N-[4-fluoro-2-(thiophen-2-ylsulfonylamino)phenyl]thiophene-2-sulfonamide
CID 70133210

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide (CID 122161271) is N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide is CN1c2ccc(F)cc2N(CCNS(=O)(=O)c2cccs2)S1(=O)=O.
What is the InChIKey of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide?
The InChIKey is KHPSFAQZFZVTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4S3/c1-16-11-5-4-10(14)9-12(11)17(24(16,20)21)7-6-15-23(18,19)13-3-2-8-22-13/h2-5,8-9,15H,6-7H2,1H3.
What are the key properties of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide?
N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide has a molecular weight of 391.47 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 122161271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).