2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C20H21N3O5S3 — CID 55625032

IUPAC2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1
InChIInChI=1S/C20H21N3O5S3/c1-2-30(25,26)18-8-4-3-7-15(18)19(24)22-20-21-16-10-9-14(13-17(16)29-20)31(27,28)23-11-5-6-12-23/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,22,24)
InChIKeyVUFBKZYUVKOUNJ-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.13
Rot. Bonds6

About 2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 55625032) has the molecular formula C20H21N3O5S3 and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID55625032
Molecular FormulaC20H21N3O5S3
Molecular Weight479.61 g/mol
Exact Mass479.06
IUPAC Name2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1
InChIInChI=1S/C20H21N3O5S3/c1-2-30(25,26)18-8-4-3-7-15(18)19(24)22-20-21-16-10-9-14(13-17(16)29-20)31(27,28)23-11-5-6-12-23/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,22,24)
InChIKeyVUFBKZYUVKOUNJ-UHFFFAOYSA-N
XLogP3.13
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7578603
2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7578610
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 55624760
2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4139191
2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4112345
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 1265057
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4572291
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 4172951

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 55625032) is 2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is CCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1.
What is the InChIKey of 2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is VUFBKZYUVKOUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S3/c1-2-30(25,26)18-8-4-3-7-15(18)19(24)22-20-21-16-10-9-14(13-17(16)29-20)31(27,28)23-11-5-6-12-23/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,22,24).
What are the key properties of 2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 479.61 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 55625032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).