3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide

C20H23N3O6S3 — CID 42523855

IUPAC3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide
SMILESCOCCn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O6S3/c1-29-11-10-23-17-8-7-16(32(21,27)28)13-18(17)30-20(23)22-19(24)9-12-31(25,26)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H2,21,27,28)/b22-20-
InChIKeyHIZOELJTOXLGEG-XDOYNYLZSA-N
MW497.62 g/mol
LogP1.43
Rot. Bonds9

About 3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide

3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide (PubChem CID 42523855) has the molecular formula C20H23N3O6S3 and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide.

Molecular Properties

Compound Name3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide
PubChem CID42523855
Molecular FormulaC20H23N3O6S3
Molecular Weight497.62 g/mol
Exact Mass497.07
IUPAC Name3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide
SMILESCOCCn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O6S3/c1-29-11-10-23-17-8-7-16(32(21,27)28)13-18(17)30-20(23)22-19(24)9-12-31(25,26)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H2,21,27,28)/b22-20-
InChIKeyHIZOELJTOXLGEG-XDOYNYLZSA-N
XLogP1.43
TPSA137.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42558304
3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 42523871
methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 24892704
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]butanamide
CID 5054221
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4050285
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-3-phenylpropanamide
CID 4227838
4-acetyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4197658
methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983865
ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 42523886
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16805793
3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide
CID 42523810
4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42558299

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide?
The IUPAC name of 3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide (CID 42523855) is 3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide.
What is the SMILES notation for 3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide?
The canonical SMILES for 3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide is COCCn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide?
The InChIKey is HIZOELJTOXLGEG-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H23N3O6S3/c1-29-11-10-23-17-8-7-16(32(21,27)28)13-18(17)30-20(23)22-19(24)9-12-31(25,26)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H2,21,27,28)/b22-20-.
What are the key properties of 3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide?
3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide has a molecular weight of 497.62 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide is sourced from PubChem (CID 42523855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).