4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine

C22H36BrN3O3S — CID 23029213

IUPAC4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine
SMILESCOc1ccc(Br)c(CC2CCN(CCCC3CCC(NS(N)(=O)=O)CC3)CC2)c1
InChIInChI=1S/C22H36BrN3O3S/c1-29-21-8-9-22(23)19(16-21)15-18-10-13-26(14-11-18)12-2-3-17-4-6-20(7-5-17)25-30(24,27)28/h8-9,16-18,20,25H,2-7,10-15H2,1H3,(H2,24,27,28)
InChIKeyJDNYPYUREIBOLS-UHFFFAOYSA-N
MW502.52 g/mol
LogP3.84
Rot. Bonds9

About 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine

4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine (PubChem CID 23029213) has the molecular formula C22H36BrN3O3S and a molecular weight of 502.52 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine
PubChem CID23029213
Molecular FormulaC22H36BrN3O3S
Molecular Weight502.52 g/mol
Exact Mass501.17
IUPAC Name4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine
SMILESCOc1ccc(Br)c(CC2CCN(CCCC3CCC(NS(N)(=O)=O)CC3)CC2)c1
InChIInChI=1S/C22H36BrN3O3S/c1-29-21-8-9-22(23)19(16-21)15-18-10-13-26(14-11-18)12-2-3-17-4-6-20(7-5-17)25-30(24,27)28/h8-9,16-18,20,25H,2-7,10-15H2,1H3,(H2,24,27,28)
InChIKeyJDNYPYUREIBOLS-UHFFFAOYSA-N
XLogP3.84
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine (CID 23029213) is 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine is COc1ccc(Br)c(CC2CCN(CCCC3CCC(NS(N)(=O)=O)CC3)CC2)c1.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine?
The InChIKey is JDNYPYUREIBOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BrN3O3S/c1-29-21-8-9-22(23)19(16-21)15-18-10-13-26(14-11-18)12-2-3-17-4-6-20(7-5-17)25-30(24,27)28/h8-9,16-18,20,25H,2-7,10-15H2,1H3,(H2,24,27,28).
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine?
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine has a molecular weight of 502.52 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine is sourced from PubChem (CID 23029213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).