methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate

C22H26BrN3O7S — CID 167068643

IUPACmethyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate
SMILESCOOC(=O)C1CCN(CCN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26BrN3O7S/c1-32-33-22(27)18-10-12-24(13-11-18)14-15-25(16-17-6-8-19(23)9-7-17)34(30,31)21-5-3-2-4-20(21)26(28)29/h2-9,18H,10-16H2,1H3
InChIKeyCFOLTPSSOKVQCP-UHFFFAOYSA-N
MW556.44 g/mol
LogP3.36
Rot. Bonds10

About methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate

methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate (PubChem CID 167068643) has the molecular formula C22H26BrN3O7S and a molecular weight of 556.44 g/mol. Its IUPAC name is methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate.

Molecular Properties

Compound Namemethyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate
PubChem CID167068643
Molecular FormulaC22H26BrN3O7S
Molecular Weight556.44 g/mol
Exact Mass555.07
IUPAC Namemethyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate
SMILESCOOC(=O)C1CCN(CCN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26BrN3O7S/c1-32-33-22(27)18-10-12-24(13-11-18)14-15-25(16-17-6-8-19(23)9-7-17)34(30,31)21-5-3-2-4-20(21)26(28)29/h2-9,18H,10-16H2,1H3
InChIKeyCFOLTPSSOKVQCP-UHFFFAOYSA-N
XLogP3.36
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 71245279
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate
CID 174859724
N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide
CID 22026028
N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 10573603
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 142437218
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
(2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55319698
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471
1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 2902712
methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890942

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate?
The IUPAC name of methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate (CID 167068643) is methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate.
What is the SMILES notation for methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate?
The canonical SMILES for methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate is COOC(=O)C1CCN(CCN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate?
The InChIKey is CFOLTPSSOKVQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O7S/c1-32-33-22(27)18-10-12-24(13-11-18)14-15-25(16-17-6-8-19(23)9-7-17)34(30,31)21-5-3-2-4-20(21)26(28)29/h2-9,18H,10-16H2,1H3.
What are the key properties of methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate?
methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate has a molecular weight of 556.44 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate is sourced from PubChem (CID 167068643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).