4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H17ClN4O4S2 — CID 100751659

IUPAC4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccccc1CN(C)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H17ClN4O4S2/c1-23(11-13-5-3-4-6-15(13)27-2)29(25,26)18-22-21-17(28-18)20-16(24)12-7-9-14(19)10-8-12/h3-10H,11H2,1-2H3,(H,20,21,24)
InChIKeyFKIFZMSSPIGFRF-UHFFFAOYSA-N
MW452.95 g/mol
LogP3.27
Rot. Bonds7

About 4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100751659) has the molecular formula C18H17ClN4O4S2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100751659
Molecular FormulaC18H17ClN4O4S2
Molecular Weight452.95 g/mol
Exact Mass452.04
IUPAC Name4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccccc1CN(C)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H17ClN4O4S2/c1-23(11-13-5-3-4-6-15(13)27-2)29(25,26)18-22-21-17(28-18)20-16(24)12-7-9-14(19)10-8-12/h3-10H,11H2,1-2H3,(H,20,21,24)
InChIKeyFKIFZMSSPIGFRF-UHFFFAOYSA-N
XLogP3.27
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22518170
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921616
4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100691514
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 20921621
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 20921620
4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22518053
N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22517567
4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22518029
2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921588
4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133167570
4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100520564
4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17012985

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100751659) is 4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccccc1CN(C)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is FKIFZMSSPIGFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S2/c1-23(11-13-5-3-4-6-15(13)27-2)29(25,26)18-22-21-17(28-18)20-16(24)12-7-9-14(19)10-8-12/h3-10H,11H2,1-2H3,(H,20,21,24).
What are the key properties of 4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 452.95 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100751659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).