2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide

C18H15F3N4O3S3 — CID 5102346

IUPAC2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C18H15F3N4O3S3/c1-11-6-8-12(9-7-11)31(27,28)25-13-4-2-3-5-14(13)29-10-15(26)22-17-24-23-16(30-17)18(19,20)21/h2-9,25H,10H2,1H3,(H,22,24,26)
InChIKeyWJAISUMHXMAWCK-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.40
Rot. Bonds7

About 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 5102346) has the molecular formula C18H15F3N4O3S3 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID5102346
Molecular FormulaC18H15F3N4O3S3
Molecular Weight488.54 g/mol
Exact Mass488.03
IUPAC Name2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C18H15F3N4O3S3/c1-11-6-8-12(9-7-11)31(27,28)25-13-4-2-3-5-14(13)29-10-15(26)22-17-24-23-16(30-17)18(19,20)21/h2-9,25H,10H2,1H3,(H,22,24,26)
InChIKeyWJAISUMHXMAWCK-UHFFFAOYSA-N
XLogP4.40
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 5123359
2-phenylsulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 542592
4-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
CID 16615645
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 126477699
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 6499895
2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 9068049
2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45006642
2-[2-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 9068075
2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4276610
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-phenylacetamide
CID 22776004
2-[2-[[4-[(2R)-butan-2-yl]phenyl]sulfonylamino]phenyl]sulfanylacetamide
CID 9068077
2-(4-methoxyphenyl)sulfonyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1484125

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 5102346) is 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccc(S(=O)(=O)Nc2ccccc2SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is WJAISUMHXMAWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S3/c1-11-6-8-12(9-7-11)31(27,28)25-13-4-2-3-5-14(13)29-10-15(26)22-17-24-23-16(30-17)18(19,20)21/h2-9,25H,10H2,1H3,(H,22,24,26).
What are the key properties of 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 488.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 5102346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).