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

C17H20N4O2S3 — CID 66878303

IUPACN-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide
SMILESCc1cccc(Cc2nsc(NCCN(C)S(=O)(=O)c3cccs3)n2)c1
InChIInChI=1S/C17H20N4O2S3/c1-13-5-3-6-14(11-13)12-15-19-17(25-20-15)18-8-9-21(2)26(22,23)16-7-4-10-24-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,18,19,20)
InChIKeyUOICZDLPLNKCKM-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.23
Rot. Bonds8

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

N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide (PubChem CID 66878303) has the molecular formula C17H20N4O2S3 and a molecular weight of 408.57 g/mol. Its IUPAC name is N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide
PubChem CID66878303
Molecular FormulaC17H20N4O2S3
Molecular Weight408.57 g/mol
Exact Mass408.07
IUPAC NameN-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide
SMILESCc1cccc(Cc2nsc(NCCN(C)S(=O)(=O)c3cccs3)n2)c1
InChIInChI=1S/C17H20N4O2S3/c1-13-5-3-6-14(11-13)12-15-19-17(25-20-15)18-8-9-21(2)26(22,23)16-7-4-10-24-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,18,19,20)
InChIKeyUOICZDLPLNKCKM-UHFFFAOYSA-N
XLogP3.23
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide
CID 66878799
N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 66879142
N-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133387661
N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
CID 66879392
N-methyl-N-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-sulfonamide
CID 133387653
N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide
CID 66878841
N-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide
CID 133387741
N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide
CID 66878455
N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide
CID 133387627
N-methyl-N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]ethyl]thiophene-2-sulfonamide
CID 133387573
N-methyl-N-[2-[(8-methylquinazolin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133387693
N-butyl-N-methylthiophene-2-sulfonamide
CID 4992196

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide (CID 66878303) is N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide is Cc1cccc(Cc2nsc(NCCN(C)S(=O)(=O)c3cccs3)n2)c1.
What is the InChIKey of N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide?
The InChIKey is UOICZDLPLNKCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S3/c1-13-5-3-6-14(11-13)12-15-19-17(25-20-15)18-8-9-21(2)26(22,23)16-7-4-10-24-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,18,19,20).
What are the key properties of N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide?
N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide has a molecular weight of 408.57 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 66878303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).