1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine

C16H25BrN2O2S2 — CID 46287408

IUPAC1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
SMILESCC1CCCN(CC2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1
InChIInChI=1S/C16H25BrN2O2S2/c1-13-3-2-8-18(11-13)12-14-6-9-19(10-7-14)23(20,21)16-5-4-15(17)22-16/h4-5,13-14H,2-3,6-12H2,1H3
InChIKeyYHYNMGRBNHULNN-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.64
Rot. Bonds4

About 1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine

1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine (PubChem CID 46287408) has the molecular formula C16H25BrN2O2S2 and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
PubChem CID46287408
Molecular FormulaC16H25BrN2O2S2
Molecular Weight421.43 g/mol
Exact Mass420.05
IUPAC Name1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
SMILESCC1CCCN(CC2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1
InChIInChI=1S/C16H25BrN2O2S2/c1-13-3-2-8-18(11-13)12-14-6-9-19(10-7-14)23(20,21)16-5-4-15(17)22-16/h4-5,13-14H,2-3,6-12H2,1H3
InChIKeyYHYNMGRBNHULNN-UHFFFAOYSA-N
XLogP3.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.64
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
1-[(5-Bromo-2-thiophenyl)sulfonyl]-3-methylpiperidine
CID 3242720
4,5-dibromo-N-methyl-N-[(2R)-4-(4-methylpiperidin-1-yl)butan-2-yl]thiophene-2-sulfonamide
CID 10767321
1-((5-Bromo-2-thienyl)sulfonyl)piperidine
CID 558610
1-[(5-Bromo-2-thienyl)sulfonyl]-4-methylpiperidine
CID 893468
1-[(5-Bromothiophen-2-yl)sulfonyl]-4-(piperidine-1-carbonyl)piperidine
CID 4425630
3,7-Diazabicyclo(3.3.1)nonane, 3-butyl-7-((4,5-dibromo-2-thienyl)sulfonyl)-9,9-dimethyl-
CID 3078262
4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide
CID 4082147
[1-(5-Bromothiophen-2-yl)sulfonylpiperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 4670477
1-[(5-Bromothiophen-2-YL)sulfonyl]-3-(4-methylpiperidine-1-carbonyl)piperidine
CID 22430616
1-{1-[(5-Bromothiophen-2-yl)sulfonyl]piperidine-3-carbonyl}-3,5-dimethylpiperidine
CID 22430622
1-[(5-Bromothiophen-2-YL)sulfonyl]-4-[(piperidin-1-YL)methyl]piperidine
CID 46287316

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine?
The IUPAC name of 1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine (CID 46287408) is 1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine.
What is the SMILES notation for 1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine?
The canonical SMILES for 1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine is CC1CCCN(CC2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1.
What is the InChIKey of 1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine?
The InChIKey is YHYNMGRBNHULNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2S2/c1-13-3-2-8-18(11-13)12-14-6-9-19(10-7-14)23(20,21)16-5-4-15(17)22-16/h4-5,13-14H,2-3,6-12H2,1H3.
What are the key properties of 1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine?
1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine has a molecular weight of 421.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine is sourced from PubChem (CID 46287408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).