ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate

C21H22N2O4S2 — CID 17498192

IUPACethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C21H22N2O4S2/c1-2-27-21(24)15-9-11-17(12-10-15)29(25,26)23-13-5-6-16(14-23)20-22-18-7-3-4-8-19(18)28-20/h3-4,7-12,16H,2,5-6,13-14H2,1H3
InChIKeyDQYJTQQKAFUGCF-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.04
Rot. Bonds5

About ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate

ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 17498192) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate
PubChem CID17498192
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Nameethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C21H22N2O4S2/c1-2-27-21(24)15-9-11-17(12-10-15)29(25,26)23-13-5-6-16(14-23)20-22-18-7-3-4-8-19(18)28-20/h3-4,7-12,16H,2,5-6,13-14H2,1H3
InChIKeyDQYJTQQKAFUGCF-UHFFFAOYSA-N
XLogP4.04
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 17496411
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 40797596
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228925
2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 8800412
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 166195706
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119984527
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490776
ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate
CID 90606891
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544871

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate (CID 17498192) is ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCCC(c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is DQYJTQQKAFUGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-2-27-21(24)15-9-11-17(12-10-15)29(25,26)23-13-5-6-16(14-23)20-22-18-7-3-4-8-19(18)28-20/h3-4,7-12,16H,2,5-6,13-14H2,1H3.
What are the key properties of ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 430.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 17498192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).