N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C23H18ClN3O3S2 — CID 155943042

IUPACN-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(-c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)cc3)s2)c1
InChIInChI=1S/C23H18ClN3O3S2/c1-15-3-2-4-18(13-15)21(28)25-23-27-26-22(31-23)17-7-5-16(6-8-17)14-32(29,30)20-11-9-19(24)10-12-20/h2-13H,14H2,1H3,(H,25,27,28)
InChIKeyYFLLSSGKDDUAFK-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.39
Rot. Bonds6

About N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 155943042) has the molecular formula C23H18ClN3O3S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID155943042
Molecular FormulaC23H18ClN3O3S2
Molecular Weight484.00 g/mol
Exact Mass483.05
IUPAC NameN-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(-c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)cc3)s2)c1
InChIInChI=1S/C23H18ClN3O3S2/c1-15-3-2-4-18(13-15)21(28)25-23-27-26-22(31-23)17-7-5-16(6-8-17)14-32(29,30)20-11-9-19(24)10-12-20/h2-13H,14H2,1H3,(H,25,27,28)
InChIKeyYFLLSSGKDDUAFK-UHFFFAOYSA-N
XLogP5.39
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 155943040
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 16813777
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 155943037
4-chloro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 977301
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4191834
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
CID 155943044
3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45020577
N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 82176812
3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1080950
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-chlorobenzamide
CID 5050273
2-(4-chlorophenyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100533988
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100524820

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 155943042) is N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(-c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)cc3)s2)c1.
What is the InChIKey of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is YFLLSSGKDDUAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S2/c1-15-3-2-4-18(13-15)21(28)25-23-27-26-22(31-23)17-7-5-16(6-8-17)14-32(29,30)20-11-9-19(24)10-12-20/h2-13H,14H2,1H3,(H,25,27,28).
What are the key properties of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 484.00 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 155943042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).