N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide

C23H19N3O3S2 — CID 146421246

IUPACN-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCC3)cc2s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19N3O3S2/c27-22(18-9-7-17(8-10-18)16-5-2-1-3-6-16)25-23-24-20-12-11-19(15-21(20)30-23)31(28,29)26-13-4-14-26/h1-3,5-12,15H,4,13-14H2,(H,24,25,27)
InChIKeyKZERUKDPPLKVMR-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.61
Rot. Bonds5

About N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide

N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide (PubChem CID 146421246) has the molecular formula C23H19N3O3S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
PubChem CID146421246
Molecular FormulaC23H19N3O3S2
Molecular Weight449.56 g/mol
Exact Mass449.09
IUPAC NameN-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCC3)cc2s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19N3O3S2/c27-22(18-9-7-17(8-10-18)16-5-2-1-3-6-16)25-23-24-20-12-11-19(15-21(20)30-23)31(28,29)26-13-4-14-26/h1-3,5-12,15H,4,13-14H2,(H,24,25,27)
InChIKeyKZERUKDPPLKVMR-UHFFFAOYSA-N
XLogP4.61
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4572291
4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3464705
4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3345970
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 1265057
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 5070509
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 4172951
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4139191
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-2-(4-morpholin-4-ylbutoxy)-4-phenylbenzamide
CID 146421258
2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 55625032

Frequently Asked Questions

What is the IUPAC name of N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide (CID 146421246) is N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCC3)cc2s1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide?
The InChIKey is KZERUKDPPLKVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S2/c27-22(18-9-7-17(8-10-18)16-5-2-1-3-6-16)25-23-24-20-12-11-19(15-21(20)30-23)31(28,29)26-13-4-14-26/h1-3,5-12,15H,4,13-14H2,(H,24,25,27).
What are the key properties of N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide?
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide has a molecular weight of 449.56 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 146421246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).