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

C12H21F3N4O2S2 — CID 59230983

IUPAC2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H21F3N4O2S2/c1-11(2,3)23(20,21)17-8-6-4-5-7-16-10-19-18-9(22-10)12(13,14)15/h17H,4-8H2,1-3H3,(H,16,19)
InChIKeyDYECFWFGCQPLHT-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.86
Rot. Bonds8

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

2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide (PubChem CID 59230983) has the molecular formula C12H21F3N4O2S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide
PubChem CID59230983
Molecular FormulaC12H21F3N4O2S2
Molecular Weight374.45 g/mol
Exact Mass374.11
IUPAC Name2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H21F3N4O2S2/c1-11(2,3)23(20,21)17-8-6-4-5-7-16-10-19-18-9(22-10)12(13,14)15/h17H,4-8H2,1-3H3,(H,16,19)
InChIKeyDYECFWFGCQPLHT-UHFFFAOYSA-N
XLogP2.86
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide (CID 59230983) is 2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide is CC(C)(C)S(=O)(=O)NCCCCCNc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide?
The InChIKey is DYECFWFGCQPLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O2S2/c1-11(2,3)23(20,21)17-8-6-4-5-7-16-10-19-18-9(22-10)12(13,14)15/h17H,4-8H2,1-3H3,(H,16,19).
What are the key properties of 2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide?
2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide has a molecular weight of 374.45 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide is sourced from PubChem (CID 59230983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).