thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate

C17H18BrNO4S2 — CID 51929696

IUPACthiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate
SMILESO=C(OCc1cccs1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO4S2/c18-13-6-8-15(9-7-13)25(21,22)19-10-2-1-5-16(19)17(20)23-12-14-4-3-11-24-14/h3-4,6-9,11,16H,1-2,5,10,12H2/t16-/m1/s1
InChIKeyINBSCROBWCUMDZ-MRXNPFEDSA-N
MW444.37 g/mol
LogP3.80
Rot. Bonds5

About thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate

thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 51929696) has the molecular formula C17H18BrNO4S2 and a molecular weight of 444.37 g/mol. Its IUPAC name is thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID51929696
Molecular FormulaC17H18BrNO4S2
Molecular Weight444.37 g/mol
Exact Mass442.99
IUPAC Namethiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate
SMILESO=C(OCc1cccs1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO4S2/c18-13-6-8-15(9-7-13)25(21,22)19-10-2-1-5-16(19)17(20)23-12-14-4-3-11-24-14/h3-4,6-9,11,16H,1-2,5,10,12H2/t16-/m1/s1
InChIKeyINBSCROBWCUMDZ-MRXNPFEDSA-N
XLogP3.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-chlorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-2-carboxamide
CID 92865542
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55504190
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone
CID 24604648
1-(benzenesulfonyl)-N-(2-thiophen-2-ylethyl)piperidine-2-carboxamide
CID 42907960
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574420
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
1-(4-bromophenyl)sulfonyl-N-phenylpiperidine-2-carboxamide
CID 24604772
1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate
CID 40618126
[1-(4-bromophenyl)sulfonylazepan-2-yl]methanol
CID 116636618

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate (CID 51929696) is thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate is O=C(OCc1cccs1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is INBSCROBWCUMDZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18BrNO4S2/c18-13-6-8-15(9-7-13)25(21,22)19-10-2-1-5-16(19)17(20)23-12-14-4-3-11-24-14/h3-4,6-9,11,16H,1-2,5,10,12H2/t16-/m1/s1.
What are the key properties of thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate?
thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 444.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 51929696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).