1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate

C21H22N2O5S2 — CID 45355008

IUPAC1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)OCc3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C21H22N2O5S2/c1-27-16-8-10-17(11-9-16)30(25,26)23-12-4-5-15(13-23)21(24)28-14-20-22-18-6-2-3-7-19(18)29-20/h2-3,6-11,15H,4-5,12-14H2,1H3
InChIKeyFQGFRPVUWIXGOQ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.45
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate

1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 45355008) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID45355008
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)OCc3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C21H22N2O5S2/c1-27-16-8-10-17(11-9-16)30(25,26)23-12-4-5-15(13-23)21(24)28-14-20-22-18-6-2-3-7-19(18)29-20/h2-3,6-11,15H,4-5,12-14H2,1H3
InChIKeyFQGFRPVUWIXGOQ-UHFFFAOYSA-N
XLogP3.45
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 55508234
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
[2-(carbamoylamino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 46659229
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 27278317
(4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 46659336
1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate
CID 40618126
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308
[2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 55427836
1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 55623363

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate (CID 45355008) is 1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate is COc1ccc(S(=O)(=O)N2CCCC(C(=O)OCc3nc4ccccc4s3)C2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is FQGFRPVUWIXGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-27-16-8-10-17(11-9-16)30(25,26)23-12-4-5-15(13-23)21(24)28-14-20-22-18-6-2-3-7-19(18)29-20/h2-3,6-11,15H,4-5,12-14H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 45355008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).