tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate

C17H24BrNO4S — CID 166001439

IUPACtert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CS(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C17H24BrNO4S/c1-17(2,3)23-16(20)19-9-5-6-13(11-19)12-24(21,22)15-8-4-7-14(18)10-15/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyCPJAJDAKFMEFGP-ZDUSSCGKSA-N
MW418.35 g/mol
LogP3.87
Rot. Bonds3

About tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 166001439) has the molecular formula C17H24BrNO4S and a molecular weight of 418.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
PubChem CID166001439
Molecular FormulaC17H24BrNO4S
Molecular Weight418.35 g/mol
Exact Mass417.06
IUPAC Nametert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CS(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C17H24BrNO4S/c1-17(2,3)23-16(20)19-9-5-6-13(11-19)12-24(21,22)15-8-4-7-14(18)10-15/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyCPJAJDAKFMEFGP-ZDUSSCGKSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate
CID 53425159
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CID 159445241
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
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tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
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tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate
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tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 97176149
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 145183939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate (CID 166001439) is tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CS(=O)(=O)c2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is CPJAJDAKFMEFGP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24BrNO4S/c1-17(2,3)23-16(20)19-9-5-6-13(11-19)12-24(21,22)15-8-4-7-14(18)10-15/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 418.35 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166001439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).