N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H20N4O4S2 — CID 133187548

IUPACN-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC1(C)CC(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c2ccccc2O1
InChIInChI=1S/C20H20N4O4S2/c1-20(2)12-15(14-10-6-7-11-16(14)28-20)24-30(26,27)19-23-22-18(29-19)21-17(25)13-8-4-3-5-9-13/h3-11,15,24H,12H2,1-2H3,(H,21,22,25)
InChIKeyZSNZGPJXFMRWAU-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.37
Rot. Bonds5

About N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133187548) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID133187548
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC NameN-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC1(C)CC(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c2ccccc2O1
InChIInChI=1S/C20H20N4O4S2/c1-20(2)12-15(14-10-6-7-11-16(14)28-20)24-30(26,27)19-23-22-18(29-19)21-17(25)13-8-4-3-5-9-13/h3-11,15,24H,12H2,1-2H3,(H,21,22,25)
InChIKeyZSNZGPJXFMRWAU-UHFFFAOYSA-N
XLogP3.37
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
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-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100531035
4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133200254
N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 133167610
4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100515170
4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133161934
N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100754686
N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133162962
2-chloro-N-[5-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100540361
2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186904
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(methanesulfonamido)benzamide
CID 41368497
N-[5-[(3,5-dichlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100559170
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 132658756

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 133187548) is N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CC1(C)CC(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c2ccccc2O1.
What is the InChIKey of N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZSNZGPJXFMRWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-20(2)12-15(14-10-6-7-11-16(14)28-20)24-30(26,27)19-23-22-18(29-19)21-17(25)13-8-4-3-5-9-13/h3-11,15,24H,12H2,1-2H3,(H,21,22,25).
What are the key properties of N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133187548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).