[4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid

C15H17F3N4O4S2 — CID 57359566

IUPAC[4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid
SMILESCCCCc1nnc(NS(=O)(=O)c2ccc(N(CC(F)(F)F)C(=O)O)cc2)s1
InChIInChI=1S/C15H17F3N4O4S2/c1-2-3-4-12-19-20-13(27-12)21-28(25,26)11-7-5-10(6-8-11)22(14(23)24)9-15(16,17)18/h5-8H,2-4,9H2,1H3,(H,20,21)(H,23,24)
InChIKeyORBYVVPBFHTNRT-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.73
Rot. Bonds8

About [4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid

[4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 57359566) has the molecular formula C15H17F3N4O4S2 and a molecular weight of 438.45 g/mol. Its IUPAC name is [4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

Compound Name[4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid
PubChem CID57359566
Molecular FormulaC15H17F3N4O4S2
Molecular Weight438.45 g/mol
Exact Mass438.06
IUPAC Name[4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid
SMILESCCCCc1nnc(NS(=O)(=O)c2ccc(N(CC(F)(F)F)C(=O)O)cc2)s1
InChIInChI=1S/C15H17F3N4O4S2/c1-2-3-4-12-19-20-13(27-12)21-28(25,26)11-7-5-10(6-8-11)22(14(23)24)9-15(16,17)18/h5-8H,2-4,9H2,1H3,(H,20,21)(H,23,24)
InChIKeyORBYVVPBFHTNRT-UHFFFAOYSA-N
XLogP3.73
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid with MolForge

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-propylbenzenesulfonamide
CID 3414696
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 1244336
N-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
CID 10216285
4-cyclohexyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 35539079
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
CID 10224344
3-(benzenesulfonamido)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17225962
3-fluoro-4-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19109341
sodium;4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydride
CID 3083738
4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 106261423
4-(difluoromethylsulfonyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8839573
4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551104

Frequently Asked Questions

What is the IUPAC name of [4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid?
The IUPAC name of [4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid (CID 57359566) is [4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid.
What is the SMILES notation for [4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid?
The canonical SMILES for [4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid is CCCCc1nnc(NS(=O)(=O)c2ccc(N(CC(F)(F)F)C(=O)O)cc2)s1.
What is the InChIKey of [4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid?
The InChIKey is ORBYVVPBFHTNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O4S2/c1-2-3-4-12-19-20-13(27-12)21-28(25,26)11-7-5-10(6-8-11)22(14(23)24)9-15(16,17)18/h5-8H,2-4,9H2,1H3,(H,20,21)(H,23,24).
What are the key properties of [4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid?
[4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 438.45 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 57359566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).