4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid

C13H14N2O4S2 — CID 69184230

IUPAC4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(S(=O)(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C13H14N2O4S2/c16-13(17)15-7-5-9(6-8-15)21(18,19)12-14-10-3-1-2-4-11(10)20-12/h1-4,9H,5-8H2,(H,16,17)
InChIKeyUWCGYMPGJPRTFZ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.21
Rot. Bonds2

About 4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid

4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid (PubChem CID 69184230) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid
PubChem CID69184230
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(S(=O)(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C13H14N2O4S2/c16-13(17)15-7-5-9(6-8-15)21(18,19)12-14-10-3-1-2-4-11(10)20-12/h1-4,9H,5-8H2,(H,16,17)
InChIKeyUWCGYMPGJPRTFZ-UHFFFAOYSA-N
XLogP2.21
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopentylsulfonyl-1,3-benzothiazole
CID 101459308
2-piperidin-3-ylsulfonyl-1,3-benzothiazole
CID 71645533
1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one
CID 58452853
3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67401826
2-[(1R,2R)-2-fluorocyclopropyl]sulfonyl-1,3-benzothiazole
CID 170903786
tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
2-[(Z)-2-(benzenesulfonyl)ethenyl]sulfonyl-1,3-benzothiazole
CID 155105423
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
2-piperazin-1-ylsulfonyl-1,3-benzothiazole;hydrochloride
CID 71645864
tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate
CID 178038503
2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592728

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid (CID 69184230) is 4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(S(=O)(=O)c2nc3ccccc3s2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid?
The InChIKey is UWCGYMPGJPRTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c16-13(17)15-7-5-9(6-8-15)21(18,19)12-14-10-3-1-2-4-11(10)20-12/h1-4,9H,5-8H2,(H,16,17).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid?
4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 69184230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).