2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide

C18H14Cl2N4O3S2 — CID 100734825

IUPAC2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCc3ccccc3C2)s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2N4O3S2/c19-13-5-6-14(15(20)9-13)16(25)21-17-22-23-18(28-17)29(26,27)24-8-7-11-3-1-2-4-12(11)10-24/h1-6,9H,7-8,10H2,(H,21,22,25)
InChIKeyATXCAGLNPNNGJL-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.84
Rot. Bonds4

About 2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide

2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100734825) has the molecular formula C18H14Cl2N4O3S2 and a molecular weight of 469.38 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100734825
Molecular FormulaC18H14Cl2N4O3S2
Molecular Weight469.38 g/mol
Exact Mass467.99
IUPAC Name2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCc3ccccc3C2)s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2N4O3S2/c19-13-5-6-14(15(20)9-13)16(25)21-17-22-23-18(28-17)29(26,27)24-8-7-11-3-1-2-4-12(11)10-24/h1-6,9H,7-8,10H2,(H,21,22,25)
InChIKeyATXCAGLNPNNGJL-UHFFFAOYSA-N
XLogP3.84
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
CID 100761146
2,4-dichloro-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100538861
2,4-dichloro-N-[5-[(3-chlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100598190
2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100748234
2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552954
2,4-dichloro-N-[5-[1-(2-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133184676
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
CID 133199546
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
CID 1087744
N-[5-[(4-bromophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
CID 100579791
2-chloro-N-[5-[(2,5-dichlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100744633
2-chloro-N-[5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517629
2,4-dichloro-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 27421659

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100734825) is 2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)N2CCc3ccccc3C2)s1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ATXCAGLNPNNGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O3S2/c19-13-5-6-14(15(20)9-13)16(25)21-17-22-23-18(28-17)29(26,27)24-8-7-11-3-1-2-4-12(11)10-24/h1-6,9H,7-8,10H2,(H,21,22,25).
What are the key properties of 2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide?
2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 469.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100734825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).