methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate

C16H19BrN2O7S — CID 42985830

IUPACmethyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Br)CC1
InChIInChI=1S/C16H19BrN2O7S/c1-25-15(21)10-4-6-19(7-5-10)14(20)9-26-16(22)12-8-11(27(18,23)24)2-3-13(12)17/h2-3,8,10H,4-7,9H2,1H3,(H2,18,23,24)
InChIKeyPLVGEIKQYJHWAP-UHFFFAOYSA-N
MW463.31 g/mol
LogP0.66
Rot. Bonds5

About methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 42985830) has the molecular formula C16H19BrN2O7S and a molecular weight of 463.31 g/mol. Its IUPAC name is methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID42985830
Molecular FormulaC16H19BrN2O7S
Molecular Weight463.31 g/mol
Exact Mass462.01
IUPAC Namemethyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Br)CC1
InChIInChI=1S/C16H19BrN2O7S/c1-25-15(21)10-4-6-19(7-5-10)14(20)9-26-16(22)12-8-11(27(18,23)24)2-3-13(12)17/h2-3,8,10H,4-7,9H2,1H3,(H2,18,23,24)
InChIKeyPLVGEIKQYJHWAP-UHFFFAOYSA-N
XLogP0.66
TPSA133.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994131
methyl 1-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 7228482
methyl 1-[2-(2-amino-3-chlorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 17435665
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563381
ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55921407
4-bromo-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 60729832
methyl 1-[2-(1-benzofuran-2-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 7193669
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23882256
2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
CID 103714125
methyl 1-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]piperidine-4-carboxylate
CID 55327517

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate (CID 42985830) is methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Br)CC1.
What is the InChIKey of methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is PLVGEIKQYJHWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O7S/c1-25-15(21)10-4-6-19(7-5-10)14(20)9-26-16(22)12-8-11(27(18,23)24)2-3-13(12)17/h2-3,8,10H,4-7,9H2,1H3,(H2,18,23,24).
What are the key properties of methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 463.31 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-bromo-5-sulfamoylbenzoyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 42985830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).