2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide

C19H23BrN2O3S2 — CID 95088956

IUPAC2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)c1ccccc1
InChIInChI=1S/C19H23BrN2O3S2/c1-14(16-5-3-2-4-6-16)21-18(23)13-15-9-11-22(12-10-15)27(24,25)19-8-7-17(20)26-19/h2-8,14-15H,9-13H2,1H3,(H,21,23)/t14-/m1/s1
InChIKeyMUOHPQINEGGYMQ-CQSZACIVSA-N
MW471.44 g/mol
LogP4.18
Rot. Bonds6

About 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 95088956) has the molecular formula C19H23BrN2O3S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID95088956
Molecular FormulaC19H23BrN2O3S2
Molecular Weight471.44 g/mol
Exact Mass470.03
IUPAC Name2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)c1ccccc1
InChIInChI=1S/C19H23BrN2O3S2/c1-14(16-5-3-2-4-6-16)21-18(23)13-15-9-11-22(12-10-15)27(24,25)19-8-7-17(20)26-19/h2-8,14-15H,9-13H2,1H3,(H,21,23)/t14-/m1/s1
InChIKeyMUOHPQINEGGYMQ-CQSZACIVSA-N
XLogP4.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-4-[(1S)-1-phenylethyl]piperazine
CID 39903994
2-(1-cyclopropylpiperidin-4-yl)-N-(1-phenylethyl)acetamide
CID 110754745
2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 53119117
1-(5-bromothiophen-2-yl)sulfonyl-N-phenyl-N-propan-2-ylpiperidine-4-carboxamide
CID 55919570
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253
1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylethanamine
CID 63855243
N-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetamide
CID 61074103
1-(5-bromothiophen-2-yl)sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 15989573
1-(5-bromothiophen-2-yl)sulfonyl-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 39753135
N-benzyl-1-(5-bromothiophen-2-yl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 112760133
[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 92906236
(2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 95113655

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 95088956) is 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)c1ccccc1.
What is the InChIKey of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is MUOHPQINEGGYMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23BrN2O3S2/c1-14(16-5-3-2-4-6-16)21-18(23)13-15-9-11-22(12-10-15)27(24,25)19-8-7-17(20)26-19/h2-8,14-15H,9-13H2,1H3,(H,21,23)/t14-/m1/s1.
What are the key properties of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 471.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 95088956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).