N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide

C19H18ClN3O4S2 — CID 17224954

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)c1ccccc1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H18ClN3O4S2/c1-2-11-29(25,26)16-6-4-3-5-15(16)18(24)21-19-23-22-17(28-19)12-27-14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3,(H,21,23,24)
InChIKeyGEMWGLXDRULSBR-UHFFFAOYSA-N
MW451.96 g/mol
LogP4.21
Rot. Bonds8

About N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide (PubChem CID 17224954) has the molecular formula C19H18ClN3O4S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide
PubChem CID17224954
Molecular FormulaC19H18ClN3O4S2
Molecular Weight451.96 g/mol
Exact Mass451.04
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)c1ccccc1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H18ClN3O4S2/c1-2-11-29(25,26)16-6-4-3-5-15(16)18(24)21-19-23-22-17(28-19)12-27-14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3,(H,21,23,24)
InChIKeyGEMWGLXDRULSBR-UHFFFAOYSA-N
XLogP4.21
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide
CID 17224943
2-chloro-N-[5-[(4-methoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 15472881
4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide
CID 4068894
2-(benzenesulfonyl)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3605298
2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17311918
2-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1429740
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1382193
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3910119
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
CID 17309740
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
CID 2204791
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3968281

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide (CID 17224954) is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide is CCCS(=O)(=O)c1ccccc1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide?
The InChIKey is GEMWGLXDRULSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S2/c1-2-11-29(25,26)16-6-4-3-5-15(16)18(24)21-19-23-22-17(28-19)12-27-14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3,(H,21,23,24).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide has a molecular weight of 451.96 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide is sourced from PubChem (CID 17224954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).