methyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate

C28H28BrClN2O5S — CID 166345207

IUPACmethyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CC1CCN(C(=O)c2cc(S(=O)(=O)Nc3cc(C)ccc3Br)ccc2Cl)CC1
InChIInChI=1S/C28H28BrClN2O5S/c1-18-7-9-24(29)26(15-18)31-38(35,36)21-8-10-25(30)23(17-21)27(33)32-13-11-19(12-14-32)16-20-5-3-4-6-22(20)28(34)37-2/h3-10,15,17,19,31H,11-14,16H2,1-2H3
InChIKeyYDFYYQCRPRMNDQ-UHFFFAOYSA-N
MW619.97 g/mol
LogP6.09
Rot. Bonds7

About methyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate

methyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate (PubChem CID 166345207) has the molecular formula C28H28BrClN2O5S and a molecular weight of 619.97 g/mol. Its IUPAC name is methyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate
PubChem CID166345207
Molecular FormulaC28H28BrClN2O5S
Molecular Weight619.97 g/mol
Exact Mass618.06
IUPAC Namemethyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CC1CCN(C(=O)c2cc(S(=O)(=O)Nc3cc(C)ccc3Br)ccc2Cl)CC1
InChIInChI=1S/C28H28BrClN2O5S/c1-18-7-9-24(29)26(15-18)31-38(35,36)21-8-10-25(30)23(17-21)27(33)32-13-11-19(12-14-32)16-20-5-3-4-6-22(20)28(34)37-2/h3-10,15,17,19,31H,11-14,16H2,1-2H3
InChIKeyYDFYYQCRPRMNDQ-UHFFFAOYSA-N
XLogP6.09
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.97
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate (CID 166345207) is methyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate is COC(=O)c1ccccc1CC1CCN(C(=O)c2cc(S(=O)(=O)Nc3cc(C)ccc3Br)ccc2Cl)CC1.
What is the InChIKey of methyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate?
The InChIKey is YDFYYQCRPRMNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrClN2O5S/c1-18-7-9-24(29)26(15-18)31-38(35,36)21-8-10-25(30)23(17-21)27(33)32-13-11-19(12-14-32)16-20-5-3-4-6-22(20)28(34)37-2/h3-10,15,17,19,31H,11-14,16H2,1-2H3.
What are the key properties of methyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate?
methyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate has a molecular weight of 619.97 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]piperidin-4-yl]methyl]benzoate is sourced from PubChem (CID 166345207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).