methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate

C26H33BrN2O4S — CID 18673736

IUPACmethyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33BrN2O4S/c1-20-18-23(8-9-24(20)27)22-10-14-29(15-11-22)34(31,32)26(25(30)33-2)12-16-28(17-13-26)19-21-6-4-3-5-7-21/h3-9,18,22H,10-17,19H2,1-2H3
InChIKeyKNWOHAHRWMEXAY-UHFFFAOYSA-N
MW549.53 g/mol
LogP4.47
Rot. Bonds6

About methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate

methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate (PubChem CID 18673736) has the molecular formula C26H33BrN2O4S and a molecular weight of 549.53 g/mol. Its IUPAC name is methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate
PubChem CID18673736
Molecular FormulaC26H33BrN2O4S
Molecular Weight549.53 g/mol
Exact Mass548.13
IUPAC Namemethyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33BrN2O4S/c1-20-18-23(8-9-24(20)27)22-10-14-29(15-11-22)34(31,32)26(25(30)33-2)12-16-28(17-13-26)19-21-6-4-3-5-7-21/h3-9,18,22H,10-17,19H2,1-2H3
InChIKeyKNWOHAHRWMEXAY-UHFFFAOYSA-N
XLogP4.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate (CID 18673736) is methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate is COC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate?
The InChIKey is KNWOHAHRWMEXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN2O4S/c1-20-18-23(8-9-24(20)27)22-10-14-29(15-11-22)34(31,32)26(25(30)33-2)12-16-28(17-13-26)19-21-6-4-3-5-7-21/h3-9,18,22H,10-17,19H2,1-2H3.
What are the key properties of methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate?
methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate has a molecular weight of 549.53 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 18673736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).