N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide

C16H13F3N4O4S3 — CID 3777690

IUPACN-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)s1
InChIInChI=1S/C16H13F3N4O4S3/c1-10-20-21-15(28-10)23-30(26,27)14-8-4-12(5-9-14)22-29(24,25)13-6-2-11(3-7-13)16(17,18)19/h2-9,22H,1H3,(H,21,23)
InChIKeyAHEHABUOJRTSOT-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.47
Rot. Bonds6

About N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 3777690) has the molecular formula C16H13F3N4O4S3 and a molecular weight of 478.50 g/mol. Its IUPAC name is N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID3777690
Molecular FormulaC16H13F3N4O4S3
Molecular Weight478.50 g/mol
Exact Mass478.01
IUPAC NameN-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)s1
InChIInChI=1S/C16H13F3N4O4S3/c1-10-20-21-15(28-10)23-30(26,27)14-8-4-12(5-9-14)22-29(24,25)13-6-2-11(3-7-13)16(17,18)19/h2-9,22H,1H3,(H,21,23)
InChIKeyAHEHABUOJRTSOT-UHFFFAOYSA-N
XLogP3.47
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 3777690) is N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is Cc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)s1.
What is the InChIKey of N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AHEHABUOJRTSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4S3/c1-10-20-21-15(28-10)23-30(26,27)14-8-4-12(5-9-14)22-29(24,25)13-6-2-11(3-7-13)16(17,18)19/h2-9,22H,1H3,(H,21,23).
What are the key properties of N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 478.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3777690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).