[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

C24H21N3O4S2 — CID 16547301

IUPAC[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)c1
InChIInChI=1S/C24H21N3O4S2/c1-16-8-9-17(2)21(14-16)33(29,30)31-20-12-10-19(11-13-20)23(28)25-24-27-26-22(32-24)15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,27,28)
InChIKeyAJBNRUVORVYWAG-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.77
Rot. Bonds7

About [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 16547301) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID16547301
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)c1
InChIInChI=1S/C24H21N3O4S2/c1-16-8-9-17(2)21(14-16)33(29,30)31-20-12-10-19(11-13-20)23(28)25-24-27-26-22(32-24)15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,27,28)
InChIKeyAJBNRUVORVYWAG-UHFFFAOYSA-N
XLogP4.77
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 24566218
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
CID 68739824
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(methoxymethyl)benzamide
CID 18189580
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 16547310
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119566
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
CID 30581833
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 8696893
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dichlorobenzamide
CID 30581878
3,4-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3884704
3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 163329002

Frequently Asked Questions

What is the IUPAC name of [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 16547301) is [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)c1.
What is the InChIKey of [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is AJBNRUVORVYWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-16-8-9-17(2)21(14-16)33(29,30)31-20-12-10-19(11-13-20)23(28)25-24-27-26-22(32-24)15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,27,28).
What are the key properties of [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 479.58 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 16547301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).