4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine

C10H12BrCl2NO2S2 — CID 80670130

IUPAC4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine
SMILESO=S(=O)(c1cc(Cl)sc1Cl)N1CCC(CBr)CC1
InChIInChI=1S/C10H12BrCl2NO2S2/c11-6-7-1-3-14(4-2-7)18(15,16)8-5-9(12)17-10(8)13/h5,7H,1-4,6H2
InChIKeyKYIBPXNVWBHCRA-UHFFFAOYSA-N
MW393.16 g/mol
LogP3.85
Rot. Bonds3

About 4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine

4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine (PubChem CID 80670130) has the molecular formula C10H12BrCl2NO2S2 and a molecular weight of 393.16 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine
PubChem CID80670130
Molecular FormulaC10H12BrCl2NO2S2
Molecular Weight393.16 g/mol
Exact Mass390.89
IUPAC Name4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine
SMILESO=S(=O)(c1cc(Cl)sc1Cl)N1CCC(CBr)CC1
InChIInChI=1S/C10H12BrCl2NO2S2/c11-6-7-1-3-14(4-2-7)18(15,16)8-5-9(12)17-10(8)13/h5,7H,1-4,6H2
InChIKeyKYIBPXNVWBHCRA-UHFFFAOYSA-N
XLogP3.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.16
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-4-yl]methanamine
CID 43605263
1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-4-ol
CID 43502793
N-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-4-yl]methyl]cyclopropanamine
CID 63853195
1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidine
CID 2805365
2-[1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718381
(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962586
1-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine
CID 43344137
1-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine;hydrochloride
CID 46743477
4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089679
[(2S)-1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methanol
CID 66261155
4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80668441
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine?
The IUPAC name of 4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine (CID 80670130) is 4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine.
What is the SMILES notation for 4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine?
The canonical SMILES for 4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine is O=S(=O)(c1cc(Cl)sc1Cl)N1CCC(CBr)CC1.
What is the InChIKey of 4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine?
The InChIKey is KYIBPXNVWBHCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl2NO2S2/c11-6-7-1-3-14(4-2-7)18(15,16)8-5-9(12)17-10(8)13/h5,7H,1-4,6H2.
What are the key properties of 4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine?
4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine has a molecular weight of 393.16 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine is sourced from PubChem (CID 80670130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).