(3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine

C15H20BrNO5S — CID 95345944

IUPAC(3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C3OCCO3)C2)cc1Br
InChIInChI=1S/C15H20BrNO5S/c1-20-14-5-4-12(9-13(14)16)23(18,19)17-6-2-3-11(10-17)15-21-7-8-22-15/h4-5,9,11,15H,2-3,6-8,10H2,1H3/t11-/m1/s1
InChIKeyWGDIOFLHBVFWKX-LLVKDONJSA-N
MW406.30 g/mol
LogP2.23
Rot. Bonds4

About (3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine

(3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine (PubChem CID 95345944) has the molecular formula C15H20BrNO5S and a molecular weight of 406.30 g/mol. Its IUPAC name is (3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine.

Molecular Properties

Compound Name(3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
PubChem CID95345944
Molecular FormulaC15H20BrNO5S
Molecular Weight406.30 g/mol
Exact Mass405.02
IUPAC Name(3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C3OCCO3)C2)cc1Br
InChIInChI=1S/C15H20BrNO5S/c1-20-14-5-4-12(9-13(14)16)23(18,19)17-6-2-3-11(10-17)15-21-7-8-22-15/h4-5,9,11,15H,2-3,6-8,10H2,1H3/t11-/m1/s1
InChIKeyWGDIOFLHBVFWKX-LLVKDONJSA-N
XLogP2.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-3-amine
CID 113282428
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359
(3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 96542180
(3R)-1-(3,5-difluorophenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
CID 95275233
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127048839
[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 55601195
3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 46772852
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
3-bromo-4-methoxy-N-(4-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 1349058
[4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603024

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine?
The IUPAC name of (3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine (CID 95345944) is (3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine.
What is the SMILES notation for (3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine?
The canonical SMILES for (3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine is COc1ccc(S(=O)(=O)N2CCC[C@@H](C3OCCO3)C2)cc1Br.
What is the InChIKey of (3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine?
The InChIKey is WGDIOFLHBVFWKX-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20BrNO5S/c1-20-14-5-4-12(9-13(14)16)23(18,19)17-6-2-3-11(10-17)15-21-7-8-22-15/h4-5,9,11,15H,2-3,6-8,10H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine?
(3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine has a molecular weight of 406.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine is sourced from PubChem (CID 95345944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).