(5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate

C18H16ClN3O4S2 — CID 31554533

IUPAC(5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCc3nnsc3Cl)cc2)cc1
InChIInChI=1S/C18H16ClN3O4S2/c1-12-3-9-15(10-4-12)28(24,25)22(2)14-7-5-13(6-8-14)18(23)26-11-16-17(19)27-21-20-16/h3-10H,11H2,1-2H3
InChIKeyRGKKKNZUNJIPCR-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.68
Rot. Bonds6

About (5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate

(5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 31554533) has the molecular formula C18H16ClN3O4S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is (5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
PubChem CID31554533
Molecular FormulaC18H16ClN3O4S2
Molecular Weight437.93 g/mol
Exact Mass437.03
IUPAC Name(5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCc3nnsc3Cl)cc2)cc1
InChIInChI=1S/C18H16ClN3O4S2/c1-12-3-9-15(10-4-12)28(24,25)22(2)14-7-5-13(6-8-14)18(23)26-11-16-17(19)27-21-20-16/h3-10H,11H2,1-2H3
InChIKeyRGKKKNZUNJIPCR-UHFFFAOYSA-N
XLogP3.68
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514939
4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62970870
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 4828312
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16533367
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514948
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55310716
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514934
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
methyl 4-[[methyl-[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]methyl]benzoate
CID 37417742
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55310705
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2680115

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of (5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (CID 31554533) is (5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for (5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for (5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCc3nnsc3Cl)cc2)cc1.
What is the InChIKey of (5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is RGKKKNZUNJIPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S2/c1-12-3-9-15(10-4-12)28(24,25)22(2)14-7-5-13(6-8-14)18(23)26-11-16-17(19)27-21-20-16/h3-10H,11H2,1-2H3.
What are the key properties of (5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
(5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 437.93 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 31554533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).