N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide

C18H14N4O5S2 — CID 108781480

IUPACN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)cc1
InChIInChI=1S/C18H14N4O5S2/c1-27-11-6-8-12(9-7-11)29(25,26)21-18-20-19-15(28-18)10-22-16(23)13-4-2-3-5-14(13)17(22)24/h2-9H,10H2,1H3,(H,20,21)
InChIKeySMYMTEBFTZFLSE-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.14
Rot. Bonds6

About N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 108781480) has the molecular formula C18H14N4O5S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide
PubChem CID108781480
Molecular FormulaC18H14N4O5S2
Molecular Weight430.47 g/mol
Exact Mass430.04
IUPAC NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)cc1
InChIInChI=1S/C18H14N4O5S2/c1-27-11-6-8-12(9-7-11)29(25,26)21-18-20-19-15(28-18)10-22-16(23)13-4-2-3-5-14(13)17(22)24/h2-9H,10H2,1H3,(H,20,21)
InChIKeySMYMTEBFTZFLSE-UHFFFAOYSA-N
XLogP2.14
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 108781485
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide
CID 43812672
4-methoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 750627
4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 1451440
2-(4-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 108756186
4-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 35523784
N-[6-(1,3-dioxoisoindol-2-yl)hexyl]-4-methoxybenzenesulfonamide
CID 168878182
2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3764789
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108756281
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 108756226
3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100759457
2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
CID 108773847

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide (CID 108781480) is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)cc1.
What is the InChIKey of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is SMYMTEBFTZFLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S2/c1-27-11-6-8-12(9-7-11)29(25,26)21-18-20-19-15(28-18)10-22-16(23)13-4-2-3-5-14(13)17(22)24/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide?
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 430.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 108781480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).