(2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

C17H25BrN2O4S2 — CID 95088984

IUPAC(2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESC[C@@H](C(=O)NC[C@@H]1CCCO1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H25BrN2O4S2/c1-12(17(21)19-11-14-3-2-10-24-14)13-6-8-20(9-7-13)26(22,23)16-5-4-15(18)25-16/h4-5,12-14H,2-3,6-11H2,1H3,(H,19,21)/t12-,14+/m1/s1
InChIKeyASOZJAYHZATZAV-OCCSQVGLSA-N
MW465.44 g/mol
LogP2.84
Rot. Bonds6

About (2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

(2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 95088984) has the molecular formula C17H25BrN2O4S2 and a molecular weight of 465.44 g/mol. Its IUPAC name is (2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
PubChem CID95088984
Molecular FormulaC17H25BrN2O4S2
Molecular Weight465.44 g/mol
Exact Mass464.04
IUPAC Name(2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESC[C@@H](C(=O)NC[C@@H]1CCCO1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H25BrN2O4S2/c1-12(17(21)19-11-14-3-2-10-24-14)13-6-8-20(9-7-13)26(22,23)16-5-4-15(18)25-16/h4-5,12-14H,2-3,6-11H2,1H3,(H,19,21)/t12-,14+/m1/s1
InChIKeyASOZJAYHZATZAV-OCCSQVGLSA-N
XLogP2.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 95113655
1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine
CID 60639718
1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylethanamine
CID 63855243
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 112991395
1-(5-methylthiophen-2-yl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 46521915
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 53031704
(E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 51148126
N-(oxolan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3483438
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-ethoxypropyl)propanamide
CID 53119071
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-cyclohexylpropanamide
CID 95088901
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-cyclohexylpropanamide
CID 53119077
ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
CID 1006699

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 95088984) is (2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is C[C@@H](C(=O)NC[C@@H]1CCCO1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of (2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The InChIKey is ASOZJAYHZATZAV-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H25BrN2O4S2/c1-12(17(21)19-11-14-3-2-10-24-14)13-6-8-20(9-7-13)26(22,23)16-5-4-15(18)25-16/h4-5,12-14H,2-3,6-11H2,1H3,(H,19,21)/t12-,14+/m1/s1.
What are the key properties of (2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
(2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 465.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 95088984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).