(3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate

C19H19BrN2O5S — CID 55828087

IUPAC(3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
SMILESNC(=O)c1cccc(OC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C19H19BrN2O5S/c20-15-6-8-17(9-7-15)28(25,26)22-10-2-4-14(12-22)19(24)27-16-5-1-3-13(11-16)18(21)23/h1,3,5-9,11,14H,2,4,10,12H2,(H2,21,23)
InChIKeyWOQNLYAVQGCUGG-UHFFFAOYSA-N
MW467.34 g/mol
LogP2.55
Rot. Bonds5

About (3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate

(3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 55828087) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is (3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID55828087
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name(3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
SMILESNC(=O)c1cccc(OC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C19H19BrN2O5S/c20-15-6-8-17(9-7-15)28(25,26)22-10-2-4-14(12-22)19(24)27-16-5-1-3-13(11-16)18(21)23/h1,3,5-9,11,14H,2,4,10,12H2,(H2,21,23)
InChIKeyWOQNLYAVQGCUGG-UHFFFAOYSA-N
XLogP2.55
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
[3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 166181785
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 41302466
1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 77041493
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489
(3S)-1-(4-bromophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 26015111
(3R)-1-(4-bromophenyl)sulfonyl-N-cyclopropylpiperidine-3-carboxamide
CID 41302436
3-[3-(methylamino)piperidin-1-yl]sulfonylbenzamide
CID 120715451
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 1243346
1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 43013495
ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate
CID 31701192
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate (CID 55828087) is (3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate is NC(=O)c1cccc(OC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1.
What is the InChIKey of (3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is WOQNLYAVQGCUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c20-15-6-8-17(9-7-15)28(25,26)22-10-2-4-14(12-22)19(24)27-16-5-1-3-13(11-16)18(21)23/h1,3,5-9,11,14H,2,4,10,12H2,(H2,21,23).
What are the key properties of (3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate?
(3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 467.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55828087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).