6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine

C21H33BrN2O3S — CID 18434163

IUPAC6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOC1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H33BrN2O3S/c1-3-14-23(2)15-6-4-5-7-18-27-20-12-16-24(17-13-20)28(25,26)21-10-8-19(22)9-11-21/h3,8-11,20H,1,4-7,12-18H2,2H3
InChIKeyBPFNRNDPTDXYDO-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.30
Rot. Bonds12

About 6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine

6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine (PubChem CID 18434163) has the molecular formula C21H33BrN2O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is 6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine.

Molecular Properties

Compound Name6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine
PubChem CID18434163
Molecular FormulaC21H33BrN2O3S
Molecular Weight473.48 g/mol
Exact Mass472.14
IUPAC Name6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOC1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H33BrN2O3S/c1-3-14-23(2)15-6-4-5-7-18-27-20-12-16-24(17-13-20)28(25,26)21-10-8-19(22)9-11-21/h3,8-11,20H,1,4-7,12-18H2,2H3
InChIKeyBPFNRNDPTDXYDO-UHFFFAOYSA-N
XLogP4.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine?
The IUPAC name of 6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine (CID 18434163) is 6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine.
What is the SMILES notation for 6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine?
The canonical SMILES for 6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine is C=CCN(C)CCCCCCOC1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine?
The InChIKey is BPFNRNDPTDXYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrN2O3S/c1-3-14-23(2)15-6-4-5-7-18-27-20-12-16-24(17-13-20)28(25,26)21-10-8-19(22)9-11-21/h3,8-11,20H,1,4-7,12-18H2,2H3.
What are the key properties of 6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine?
6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine has a molecular weight of 473.48 g/mol, XLogP of 4.30, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine is sourced from PubChem (CID 18434163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).