3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine

C12H14Br2ClNO2S — CID 106613268

IUPAC3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CC1Br
InChIInChI=1S/C12H14Br2ClNO2S/c1-8-4-5-16(7-11(8)14)19(17,18)9-2-3-12(15)10(13)6-9/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyDXVOISHUFCAVOQ-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.90
Rot. Bonds2

About 3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine

3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine (PubChem CID 106613268) has the molecular formula C12H14Br2ClNO2S and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine.

Molecular Properties

Compound Name3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine
PubChem CID106613268
Molecular FormulaC12H14Br2ClNO2S
Molecular Weight431.58 g/mol
Exact Mass428.88
IUPAC Name3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CC1Br
InChIInChI=1S/C12H14Br2ClNO2S/c1-8-4-5-16(7-11(8)14)19(17,18)9-2-3-12(15)10(13)6-9/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyDXVOISHUFCAVOQ-UHFFFAOYSA-N
XLogP3.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 106546810
3-bromo-1-(3-bromo-4-chlorophenyl)sulfonylpyrrolidine
CID 106613066
1-(3-bromo-4-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708379
(3S)-1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713062
1-(benzenesulfonyl)-3-bromo-4-methylpiperidine
CID 102962655
4-bromo-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80672110
1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane
CID 106612325
4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine
CID 114683729
1-(3-bromo-4-chlorophenyl)sulfonyl-4,4-diethylpiperidine
CID 106612253
2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106605652
(NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine
CID 106606120
1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 106610949

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine?
The IUPAC name of 3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine (CID 106613268) is 3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine.
What is the SMILES notation for 3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine?
The canonical SMILES for 3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine is CC1CCN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CC1Br.
What is the InChIKey of 3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine?
The InChIKey is DXVOISHUFCAVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2ClNO2S/c1-8-4-5-16(7-11(8)14)19(17,18)9-2-3-12(15)10(13)6-9/h2-3,6,8,11H,4-5,7H2,1H3.
What are the key properties of 3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine?
3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine has a molecular weight of 431.58 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine is sourced from PubChem (CID 106613268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).