N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide

C16H17FN4O2S3 — CID 66879324

IUPACN-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide
SMILESCN(CCNS(=O)(=O)c1cccs1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C16H17FN4O2S3/c1-21(9-8-18-26(22,23)15-3-2-10-24-15)16-19-14(20-25-16)11-12-4-6-13(17)7-5-12/h2-7,10,18H,8-9,11H2,1H3
InChIKeyRMCAXTKPFCVBFZ-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.74
Rot. Bonds8

About N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide

N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide (PubChem CID 66879324) has the molecular formula C16H17FN4O2S3 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide
PubChem CID66879324
Molecular FormulaC16H17FN4O2S3
Molecular Weight412.54 g/mol
Exact Mass412.05
IUPAC NameN-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide
SMILESCN(CCNS(=O)(=O)c1cccs1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C16H17FN4O2S3/c1-21(9-8-18-26(22,23)15-3-2-10-24-15)16-19-14(20-25-16)11-12-4-6-13(17)7-5-12/h2-7,10,18H,8-9,11H2,1H3
InChIKeyRMCAXTKPFCVBFZ-UHFFFAOYSA-N
XLogP2.74
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide
CID 66878455
N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]thiophene-2-sulfonamide
CID 113066996
N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N'-methylethane-1,2-diamine
CID 66878742
N'-(3-benzyl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 66879400
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid
CID 4204133
N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide
CID 66878841
N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-2-sulfonamide
CID 75511278
4-methoxybenzenesulfonyl chloride;4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide;N'-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N'-methylethane-1,2-diamine
CID 161064874
N-[2-(methylamino)ethyl]thiophene-2-sulfonamide
CID 62658549
N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide
CID 66878799
N-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]thiophene-2-sulfonamide
CID 113069717
N-[3-(4-fluorophenoxy)propyl]thiophene-2-sulfonamide
CID 47474310

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide (CID 66879324) is N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide is CN(CCNS(=O)(=O)c1cccs1)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide?
The InChIKey is RMCAXTKPFCVBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S3/c1-21(9-8-18-26(22,23)15-3-2-10-24-15)16-19-14(20-25-16)11-12-4-6-13(17)7-5-12/h2-7,10,18H,8-9,11H2,1H3.
What are the key properties of N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide?
N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide has a molecular weight of 412.54 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 66879324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).