4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C20H20BrN3O3S2 — CID 3345970

IUPAC4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccc(CBr)cc1
InChIInChI=1S/C20H20BrN3O3S2/c21-13-14-4-6-15(7-5-14)19(25)23-20-22-17-9-8-16(12-18(17)28-20)29(26,27)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,22,23,25)
InChIKeyGYUQBNQUMFANKY-UHFFFAOYSA-N
MW494.44 g/mol
LogP4.62
Rot. Bonds5

About 4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3345970) has the molecular formula C20H20BrN3O3S2 and a molecular weight of 494.44 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID3345970
Molecular FormulaC20H20BrN3O3S2
Molecular Weight494.44 g/mol
Exact Mass493.01
IUPAC Name4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccc(CBr)cc1
InChIInChI=1S/C20H20BrN3O3S2/c21-13-14-4-6-15(7-5-14)19(25)23-20-22-17-9-8-16(12-18(17)28-20)29(26,27)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,22,23,25)
InChIKeyGYUQBNQUMFANKY-UHFFFAOYSA-N
XLogP4.62
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4572291
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4112345
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 1265057
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3464705
2-(4-fluorophenyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4047016
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
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2334654

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 3345970) is 4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is GYUQBNQUMFANKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3S2/c21-13-14-4-6-15(7-5-14)19(25)23-20-22-17-9-8-16(12-18(17)28-20)29(26,27)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,22,23,25).
What are the key properties of 4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 494.44 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3345970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).