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

C13H21F3N4O2S2 — CID 70939232

IUPACN-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H21F3N4O2S2/c1-8(2)24(21,22)20-10-5-3-9(4-6-10)7-17-12-19-18-11(23-12)13(14,15)16/h8-10,20H,3-7H2,1-2H3,(H,17,19)
InChIKeyINNQDBAZHQTXOD-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.86
Rot. Bonds6

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

N-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 70939232) has the molecular formula C13H21F3N4O2S2 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID70939232
Molecular FormulaC13H21F3N4O2S2
Molecular Weight386.47 g/mol
Exact Mass386.11
IUPAC NameN-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H21F3N4O2S2/c1-8(2)24(21,22)20-10-5-3-9(4-6-10)7-17-12-19-18-11(23-12)13(14,15)16/h8-10,20H,3-7H2,1-2H3,(H,17,19)
InChIKeyINNQDBAZHQTXOD-UHFFFAOYSA-N
XLogP2.86
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide (CID 70939232) is N-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1CCC(CNc2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of N-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is INNQDBAZHQTXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O2S2/c1-8(2)24(21,22)20-10-5-3-9(4-6-10)7-17-12-19-18-11(23-12)13(14,15)16/h8-10,20H,3-7H2,1-2H3,(H,17,19).
What are the key properties of N-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide?
N-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 386.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 70939232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).