N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

C20H20N4O4S2 — CID 100733945

IUPACN-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCc1cccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)n2)c1
InChIInChI=1S/C20H20N4O4S2/c1-12(2)24-16-8-7-15(10-17(16)29-20(24)25)30(26,27)21-11-18-22-19(23-28-18)14-6-4-5-13(3)9-14/h4-10,12,21H,11H2,1-3H3
InChIKeyPUMHDJMMBLLYNO-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.48
Rot. Bonds6

About N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100733945) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
PubChem CID100733945
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC NameN-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCc1cccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)n2)c1
InChIInChI=1S/C20H20N4O4S2/c1-12(2)24-16-8-7-15(10-17(16)29-20(24)25)30(26,27)21-11-18-22-19(23-28-18)14-6-4-5-13(3)9-14/h4-10,12,21H,11H2,1-3H3
InChIKeyPUMHDJMMBLLYNO-UHFFFAOYSA-N
XLogP3.48
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide with MolForge

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Related Compounds

3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100744013
3-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322586
2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100729456
3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 66485591
3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 66485558
2,4,6-trimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 7680685
N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729148
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbenzenesulfonamide
CID 110323036
2,4-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 110322827
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
3-[(2-chlorophenyl)methyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756967
N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100731983

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100733945) is N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is Cc1cccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)n2)c1.
What is the InChIKey of N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is PUMHDJMMBLLYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-12(2)24-16-8-7-15(10-17(16)29-20(24)25)30(26,27)21-11-18-22-19(23-28-18)14-6-4-5-13(3)9-14/h4-10,12,21H,11H2,1-3H3.
What are the key properties of N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 444.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100733945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).