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

C20H19BrN2O4S2 — CID 55508234

IUPAC1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C20H19BrN2O4S2/c21-15-7-9-16(10-8-15)29(25,26)23-11-3-4-14(12-23)20(24)27-13-19-22-17-5-1-2-6-18(17)28-19/h1-2,5-10,14H,3-4,11-13H2
InChIKeyGPJROGPYJREWDJ-UHFFFAOYSA-N
MW495.42 g/mol
LogP4.20
Rot. Bonds5

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

1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 55508234) has the molecular formula C20H19BrN2O4S2 and a molecular weight of 495.42 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID55508234
Molecular FormulaC20H19BrN2O4S2
Molecular Weight495.42 g/mol
Exact Mass494.00
IUPAC Name1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C20H19BrN2O4S2/c21-15-7-9-16(10-8-15)29(25,26)23-11-3-4-14(12-23)20(24)27-13-19-22-17-5-1-2-6-18(17)28-19/h1-2,5-10,14H,3-4,11-13H2
InChIKeyGPJROGPYJREWDJ-UHFFFAOYSA-N
XLogP4.20
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 45355008
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate
CID 40618126
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 27278317
1,3-benzothiazol-2-ylmethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 35129701
1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 55623363
1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437
1,3-benzothiazol-2-ylmethyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2546343
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41440007

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate (CID 55508234) is 1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate is O=C(OCc1nc2ccccc2s1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is GPJROGPYJREWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4S2/c21-15-7-9-16(10-8-15)29(25,26)23-11-3-4-14(12-23)20(24)27-13-19-22-17-5-1-2-6-18(17)28-19/h1-2,5-10,14H,3-4,11-13H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate?
1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 495.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55508234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).