1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride

C16H24BrClN2O2S — CID 120714383

IUPAC1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C3CCCN3)CC2)c(Br)c1.Cl
InChIInChI=1S/C16H23BrN2O2S.ClH/c1-12-4-5-16(14(17)11-12)22(20,21)19-9-6-13(7-10-19)15-3-2-8-18-15;/h4-5,11,13,15,18H,2-3,6-10H2,1H3;1H
InChIKeyRMCCEZXGZIOAQD-UHFFFAOYSA-N
MW423.80 g/mol
LogP3.33
Rot. Bonds3

About 1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride

1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride (PubChem CID 120714383) has the molecular formula C16H24BrClN2O2S and a molecular weight of 423.80 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
PubChem CID120714383
Molecular FormulaC16H24BrClN2O2S
Molecular Weight423.80 g/mol
Exact Mass422.04
IUPAC Name1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C3CCCN3)CC2)c(Br)c1.Cl
InChIInChI=1S/C16H23BrN2O2S.ClH/c1-12-4-5-16(14(17)11-12)22(20,21)19-9-6-13(7-10-19)15-3-2-8-18-15;/h4-5,11,13,15,18H,2-3,6-10H2,1H3;1H
InChIKeyRMCCEZXGZIOAQD-UHFFFAOYSA-N
XLogP3.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
CID 120714337
1-(2-chloro-4-fluorophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714306
3-methyl-8-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylquinoline;hydrochloride
CID 120714217
1-(2,5-dichlorophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714118
1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62924342
1-(2-methoxyphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
CID 120714166
1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 78989321
1-(2,5-dimethoxyphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714214
1-(2-chloro-4-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714276
4-pyrrolidin-2-yl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine;hydrochloride
CID 120714269
2-methyl-5-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 120714185
1-(3,4-dichlorophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714288

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride?
The IUPAC name of 1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride (CID 120714383) is 1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride is Cc1ccc(S(=O)(=O)N2CCC(C3CCCN3)CC2)c(Br)c1.Cl.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride?
The InChIKey is RMCCEZXGZIOAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2S.ClH/c1-12-4-5-16(14(17)11-12)22(20,21)19-9-6-13(7-10-19)15-3-2-8-18-15;/h4-5,11,13,15,18H,2-3,6-10H2,1H3;1H.
What are the key properties of 1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride?
1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride has a molecular weight of 423.80 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride is sourced from PubChem (CID 120714383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).