(3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate

C26H24Br2ClNO4S — CID 166346000

IUPAC(3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate
SMILESO=C(OCc1cc(Br)c(Cl)c(Br)c1)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H24Br2ClNO4S/c27-23-14-20(15-24(28)25(23)29)17-34-26(31)21-7-4-8-22(16-21)35(32,33)30-11-9-19(10-12-30)13-18-5-2-1-3-6-18/h1-8,14-16,19H,9-13,17H2
InChIKeyOVXCDXVQJDKGJT-UHFFFAOYSA-N
MW641.81 g/mol
LogP6.87
Rot. Bonds7

About (3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate

(3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 166346000) has the molecular formula C26H24Br2ClNO4S and a molecular weight of 641.81 g/mol. Its IUPAC name is (3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate
PubChem CID166346000
Molecular FormulaC26H24Br2ClNO4S
Molecular Weight641.81 g/mol
Exact Mass638.95
IUPAC Name(3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate
SMILESO=C(OCc1cc(Br)c(Cl)c(Br)c1)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H24Br2ClNO4S/c27-23-14-20(15-24(28)25(23)29)17-34-26(31)21-7-4-8-22(16-21)35(32,33)30-11-9-19(10-12-30)13-18-5-2-1-3-6-18/h1-8,14-16,19H,9-13,17H2
InChIKeyOVXCDXVQJDKGJT-UHFFFAOYSA-N
XLogP6.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
3-(4-benzylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 3436224
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline
CID 23120376
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55417675
4-benzyl-1-(4-bromo-3-methylphenyl)sulfonylpiperidine
CID 7938048
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
4-[3-(4-benzylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 651778
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate (CID 166346000) is (3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate is O=C(OCc1cc(Br)c(Cl)c(Br)c1)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of (3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is OVXCDXVQJDKGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2ClNO4S/c27-23-14-20(15-24(28)25(23)29)17-34-26(31)21-7-4-8-22(16-21)35(32,33)30-11-9-19(10-12-30)13-18-5-2-1-3-6-18/h1-8,14-16,19H,9-13,17H2.
What are the key properties of (3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate?
(3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 641.81 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 166346000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).