4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

C24H27N3O4S2 — CID 40939133

IUPAC4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H27N3O4S2/c28-24(18-7-9-20(10-8-18)33(29,30)25-16-19-4-3-15-31-19)27-13-11-17(12-14-27)23-26-21-5-1-2-6-22(21)32-23/h1-2,5-10,17,19,25H,3-4,11-16H2/t19-/m1/s1
InChIKeyMWAARNFFPDCPJT-LJQANCHMSA-N
MW485.63 g/mol
LogP3.77
Rot. Bonds6

About 4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 40939133) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID40939133
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H27N3O4S2/c28-24(18-7-9-20(10-8-18)33(29,30)25-16-19-4-3-15-31-19)27-13-11-17(12-14-27)23-26-21-5-1-2-6-22(21)32-23/h1-2,5-10,17,19,25H,3-4,11-16H2/t19-/m1/s1
InChIKeyMWAARNFFPDCPJT-LJQANCHMSA-N
XLogP3.77
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24543349
1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341313
4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55347391
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 23853309
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 16857441
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119517490
4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 100740605
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 16857485
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 9218650
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2948676

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (CID 40939133) is 4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is O=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is MWAARNFFPDCPJT-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c28-24(18-7-9-20(10-8-18)33(29,30)25-16-19-4-3-15-31-19)27-13-11-17(12-14-27)23-26-21-5-1-2-6-22(21)32-23/h1-2,5-10,17,19,25H,3-4,11-16H2/t19-/m1/s1.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 485.63 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 40939133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).