methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate

C20H21BrN2O5S — CID 55922968

IUPACmethyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3)CC2)ccc1Br
InChIInChI=1S/C20H21BrN2O5S/c1-28-20(25)17-13-16(7-8-18(17)21)29(26,27)23-11-9-14(10-12-23)19(24)22-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,24)
InChIKeyRKBCHRFICKSZEE-UHFFFAOYSA-N
MW481.37 g/mol
LogP3.28
Rot. Bonds5

About methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate

methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 55922968) has the molecular formula C20H21BrN2O5S and a molecular weight of 481.37 g/mol. Its IUPAC name is methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID55922968
Molecular FormulaC20H21BrN2O5S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC Namemethyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3)CC2)ccc1Br
InChIInChI=1S/C20H21BrN2O5S/c1-28-20(25)17-13-16(7-8-18(17)21)29(26,27)23-11-9-14(10-12-23)19(24)22-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,24)
InChIKeyRKBCHRFICKSZEE-UHFFFAOYSA-N
XLogP3.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55921407
1-(3,4-dichlorophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 24511493
1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 39633304
N-(4-acetamidophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2941914
methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 38238190
N-(4-anilinophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 46652612
N-(4-anilinophenyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46554409
1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
CID 1327310
N-(4-acetamidophenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26499572
methyl 2-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1075443
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1326683
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1088320

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate (CID 55922968) is methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3)CC2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is RKBCHRFICKSZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5S/c1-28-20(25)17-13-16(7-8-18(17)21)29(26,27)23-11-9-14(10-12-23)19(24)22-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,24).
What are the key properties of methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 481.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55922968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).