N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide

C11H19F3N4O2S2 — CID 70939766

IUPACN-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H19F3N4O2S2/c1-8(2)22(19,20)16-7-5-3-4-6-15-10-18-17-9(21-10)11(12,13)14/h8,16H,3-7H2,1-2H3,(H,15,18)
InChIKeyNUPYMIMXDTUVEE-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.47
Rot. Bonds9

About N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide

N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide (PubChem CID 70939766) has the molecular formula C11H19F3N4O2S2 and a molecular weight of 360.43 g/mol. Its IUPAC name is N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide
PubChem CID70939766
Molecular FormulaC11H19F3N4O2S2
Molecular Weight360.43 g/mol
Exact Mass360.09
IUPAC NameN-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H19F3N4O2S2/c1-8(2)22(19,20)16-7-5-3-4-6-15-10-18-17-9(21-10)11(12,13)14/h8,16H,3-7H2,1-2H3,(H,15,18)
InChIKeyNUPYMIMXDTUVEE-UHFFFAOYSA-N
XLogP2.47
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(propan-2-ylsulfonylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 20629221
2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide
CID 59230983
N-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939232
N-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]ethanesulfonamide
CID 91661230
N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 105779755
N-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanesulfonamide
CID 106337878
N-ethyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanesulfonamide
CID 106338317
N,N-dimethyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanesulfonamide
CID 106339251
N-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propyl]methanesulfonamide
CID 113586068
N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 113586239
N-(4-methylsulfinylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 113586283
N-(2-methyl-2-methylsulfonylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 113586300

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide?
The IUPAC name of N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide (CID 70939766) is N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCCCCNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide?
The InChIKey is NUPYMIMXDTUVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4O2S2/c1-8(2)22(19,20)16-7-5-3-4-6-15-10-18-17-9(21-10)11(12,13)14/h8,16H,3-7H2,1-2H3,(H,15,18).
What are the key properties of N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide?
N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide has a molecular weight of 360.43 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide is sourced from PubChem (CID 70939766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).