4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide

C14H16ClN3O3S2 — CID 31289416

IUPAC4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)s1
InChIInChI=1S/C14H16ClN3O3S2/c1-8(2)6-12-17-18-14(22-12)16-13(19)9-4-5-10(15)11(7-9)23(3,20)21/h4-5,7-8H,6H2,1-3H3,(H,16,18,19)
InChIKeyOCWJEAZHADLRGN-UHFFFAOYSA-N
MW373.89 g/mol
LogP3.05
Rot. Bonds5

About 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide

4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide (PubChem CID 31289416) has the molecular formula C14H16ClN3O3S2 and a molecular weight of 373.89 g/mol. Its IUPAC name is 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide
PubChem CID31289416
Molecular FormulaC14H16ClN3O3S2
Molecular Weight373.89 g/mol
Exact Mass373.03
IUPAC Name4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)s1
InChIInChI=1S/C14H16ClN3O3S2/c1-8(2)6-12-17-18-14(22-12)16-13(19)9-4-5-10(15)11(7-9)23(3,20)21/h4-5,7-8H,6H2,1-3H3,(H,16,18,19)
InChIKeyOCWJEAZHADLRGN-UHFFFAOYSA-N
XLogP3.05
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-methylsulfonylbenzamide
CID 30732694
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 24529128
4-[(4-chlorophenyl)sulfamoyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24647706
3-methoxy-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51228862
2-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfanylbenzamide
CID 51148567
3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51148570
4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2379114
4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 86937929
4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55378023
4-butoxy-3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 18848765
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-indole-5-carboxamide
CID 104938281
N-[5-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 3127835

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide (CID 31289416) is 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide is CC(C)Cc1nnc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)s1.
What is the InChIKey of 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide?
The InChIKey is OCWJEAZHADLRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S2/c1-8(2)6-12-17-18-14(22-12)16-13(19)9-4-5-10(15)11(7-9)23(3,20)21/h4-5,7-8H,6H2,1-3H3,(H,16,18,19).
What are the key properties of 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide?
4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide has a molecular weight of 373.89 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 31289416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).