2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone

C16H23BrN2O3S2 — CID 53031705

IUPAC2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCCCC1
InChIInChI=1S/C16H23BrN2O3S2/c17-14-4-5-16(23-14)24(21,22)19-10-6-13(7-11-19)12-15(20)18-8-2-1-3-9-18/h4-5,13H,1-3,6-12H2
InChIKeyGHKYDHAVJXJKPB-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.31
Rot. Bonds4

About 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone

2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 53031705) has the molecular formula C16H23BrN2O3S2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID53031705
Molecular FormulaC16H23BrN2O3S2
Molecular Weight435.41 g/mol
Exact Mass434.03
IUPAC Name2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCCCC1
InChIInChI=1S/C16H23BrN2O3S2/c17-14-4-5-16(23-14)24(21,22)19-10-6-13(7-11-19)12-15(20)18-8-2-1-3-9-18/h4-5,13H,1-3,6-12H2
InChIKeyGHKYDHAVJXJKPB-UHFFFAOYSA-N
XLogP3.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-Bromothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 16319568
(4-Methylpiperidin-1-yl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 2091610
1-(5-bromothiophen-2-yl)sulfonyl-N-butan-2-ylpiperidine-4-carboxamide
CID 4118418
(3,5-Dimethylpiperidin-1-yl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 4670692
1-({1-[(5-Bromothien-2-yl)sulfonyl]piperidin-4-yl}carbonyl)-4-cyclohexylpiperazine
CID 4670839
1-[(5-bromothien-2-yl)sulfonyl]-N-cyclohexylpiperidine-3-carboxamide
CID 5243547
Piperidin-1-yl[1-(thiophen-2-ylsulfonyl)piperidin-4-yl]methanone
CID 4605989
Ethyl 4-({1-[(5-bromothien-2-yl)sulfonyl]piperidin-4-yl}carbonyl)piperazine-1-carboxylate
CID 3242110
1-({1-[(5-Bromothien-2-yl)sulfonyl]piperidin-3-yl}carbonyl)azepane
CID 3242607
1-[(5-Bromothiophen-2-yl)sulfonyl]-4-(piperidine-1-carbonyl)piperidine
CID 4425630
5-bromo-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 5056774
2-[4-(5-Bromothiophen-2-yl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 16312813

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone (CID 53031705) is 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone is O=C(CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCCCC1.
What is the InChIKey of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is GHKYDHAVJXJKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3S2/c17-14-4-5-16(23-14)24(21,22)19-10-6-13(7-11-19)12-15(20)18-8-2-1-3-9-18/h4-5,13H,1-3,6-12H2.
What are the key properties of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone?
2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 435.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 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]-1-piperidin-1-ylethanone is sourced from PubChem (CID 53031705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).