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

C18H15F3N4O4S3 — CID 5123359

IUPAC2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C18H15F3N4O4S3/c1-29-11-6-8-12(9-7-11)32(27,28)25-13-4-2-3-5-14(13)30-10-15(26)22-17-24-23-16(31-17)18(19,20)21/h2-9,25H,10H2,1H3,(H,22,24,26)
InChIKeyJECRQSPLJRXQOZ-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.10
Rot. Bonds8

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

2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 5123359) has the molecular formula C18H15F3N4O4S3 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID5123359
Molecular FormulaC18H15F3N4O4S3
Molecular Weight504.54 g/mol
Exact Mass504.02
IUPAC Name2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C18H15F3N4O4S3/c1-29-11-6-8-12(9-7-11)32(27,28)25-13-4-2-3-5-14(13)30-10-15(26)22-17-24-23-16(31-17)18(19,20)21/h2-9,25H,10H2,1H3,(H,22,24,26)
InChIKeyJECRQSPLJRXQOZ-UHFFFAOYSA-N
XLogP4.10
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 5102346
2-(4-methoxyphenyl)sulfonyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1484125
2-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 690614
2-phenylsulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 542592
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 55953228
2-[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 9068049
2-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 18572006
N-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]benzamide
CID 15294862
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 30996869
1-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide
CID 23610490
2-[2-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 9068075
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 126477699

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 5123359) is 2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(S(=O)(=O)Nc2ccccc2SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JECRQSPLJRXQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4S3/c1-29-11-6-8-12(9-7-11)32(27,28)25-13-4-2-3-5-14(13)30-10-15(26)22-17-24-23-16(31-17)18(19,20)21/h2-9,25H,10H2,1H3,(H,22,24,26).
What are the key properties of 2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 504.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 5123359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).