tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate

C16H22BrNO4S — CID 53425159

IUPACtert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(S(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrNO4S/c1-16(2,3)22-15(19)18-9-5-8-14(11-18)23(20,21)13-7-4-6-12(17)10-13/h4,6-7,10,14H,5,8-9,11H2,1-3H3
InChIKeyDGIYMUYUUAILRG-UHFFFAOYSA-N
MW404.33 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate

tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate (PubChem CID 53425159) has the molecular formula C16H22BrNO4S and a molecular weight of 404.33 g/mol. Its IUPAC name is tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate
PubChem CID53425159
Molecular FormulaC16H22BrNO4S
Molecular Weight404.33 g/mol
Exact Mass403.05
IUPAC Nametert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(S(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrNO4S/c1-16(2,3)22-15(19)18-9-5-8-14(11-18)23(20,21)13-7-4-6-12(17)10-13/h4,6-7,10,14H,5,8-9,11H2,1-3H3
InChIKeyDGIYMUYUUAILRG-UHFFFAOYSA-N
XLogP3.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 166001439
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 145183939
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl 3-sulfamoylpiperidine-1-carboxylate
CID 122702227
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl (3R)-3-[(5-methyl-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 97176448
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97171851
tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176770
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate
CID 97171844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate (CID 53425159) is tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(S(=O)(=O)c2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate?
The InChIKey is DGIYMUYUUAILRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4S/c1-16(2,3)22-15(19)18-9-5-8-14(11-18)23(20,21)13-7-4-6-12(17)10-13/h4,6-7,10,14H,5,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate?
tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate has a molecular weight of 404.33 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 53425159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).