2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H15Cl2FN4O3S3 — CID 100678796

IUPAC2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)s1)c1ccccc1Cl
InChIInChI=1S/C18H15Cl2FN4O3S3/c19-13-5-2-1-4-11(13)16(26)23-17-24-25-18(30-17)31(27,28)22-8-9-29-10-12-14(20)6-3-7-15(12)21/h1-7,22H,8-10H2,(H,23,24,26)
InChIKeyZPDXMEALYVNBKG-UHFFFAOYSA-N
MW521.45 g/mol
LogP4.45
Rot. Bonds9

About 2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100678796) has the molecular formula C18H15Cl2FN4O3S3 and a molecular weight of 521.45 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100678796
Molecular FormulaC18H15Cl2FN4O3S3
Molecular Weight521.45 g/mol
Exact Mass519.97
IUPAC Name2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)s1)c1ccccc1Cl
InChIInChI=1S/C18H15Cl2FN4O3S3/c19-13-5-2-1-4-11(13)16(26)23-17-24-25-18(30-17)31(27,28)22-8-9-29-10-12-14(20)6-3-7-15(12)21/h1-7,22H,8-10H2,(H,23,24,26)
InChIKeyZPDXMEALYVNBKG-UHFFFAOYSA-N
XLogP4.45
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100606301
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2174897
2-chloro-N-[5-[(2,5-dichlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100744633
2-chloro-N-[5-[(3-chlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100761553
5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide
CID 126180205
2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100543110
2-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100513021
2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100605702
2-chloro-N-[5-(naphthalen-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100595456
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 133201796
2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100588970
2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133178488

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100678796) is 2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)s1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZPDXMEALYVNBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O3S3/c19-13-5-2-1-4-11(13)16(26)23-17-24-25-18(30-17)31(27,28)22-8-9-29-10-12-14(20)6-3-7-15(12)21/h1-7,22H,8-10H2,(H,23,24,26).
What are the key properties of 2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 521.45 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100678796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).