4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine

C18H18BrF3N2O4S — CID 174517754

IUPAC4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCC(C2C=CCC=C2Br)CC1
InChIInChI=1S/C18H18BrF3N2O4S/c19-15-4-2-1-3-14(15)12-7-9-23(10-8-12)29(27,28)17-6-5-13(18(20,21)22)11-16(17)24(25)26/h1,3-6,11-12,14H,2,7-10H2
InChIKeyOVAAVKWFCHKWCY-UHFFFAOYSA-N
MW495.32 g/mol
LogP4.87
Rot. Bonds4

About 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine

4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine (PubChem CID 174517754) has the molecular formula C18H18BrF3N2O4S and a molecular weight of 495.32 g/mol. Its IUPAC name is 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine
PubChem CID174517754
Molecular FormulaC18H18BrF3N2O4S
Molecular Weight495.32 g/mol
Exact Mass494.01
IUPAC Name4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCC(C2C=CCC=C2Br)CC1
InChIInChI=1S/C18H18BrF3N2O4S/c19-15-4-2-1-3-14(15)12-7-9-23(10-8-12)29(27,28)17-6-5-13(18(20,21)22)11-16(17)24(25)26/h1,3-6,11-12,14H,2,7-10H2
InChIKeyOVAAVKWFCHKWCY-UHFFFAOYSA-N
XLogP4.87
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine
CID 174503509
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine
CID 174517761
1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980200
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
CID 26452971
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
CID 47157198
1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 27817251
1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 31066314
3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989517
(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58180861
4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62152076
8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
CID 90749709

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine?
The IUPAC name of 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine (CID 174517754) is 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine?
The canonical SMILES for 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCC(C2C=CCC=C2Br)CC1.
What is the InChIKey of 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine?
The InChIKey is OVAAVKWFCHKWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O4S/c19-15-4-2-1-3-14(15)12-7-9-23(10-8-12)29(27,28)17-6-5-13(18(20,21)22)11-16(17)24(25)26/h1,3-6,11-12,14H,2,7-10H2.
What are the key properties of 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine?
4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine has a molecular weight of 495.32 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 174517754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).