4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C23H27BrClFN2O6S2 — CID 148938765

IUPAC4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(S(=O)(=O)C3=CC(Cl)=C(Br)CC3)CC2)cc1F
InChIInChI=1S/C23H27BrClFN2O6S2/c1-35(30,31)27-23(29)18-11-17(15-2-3-15)22(12-21(18)26)34-13-14-6-8-28(9-7-14)36(32,33)16-4-5-19(24)20(25)10-16/h10-12,14-15H,2-9,13H2,1H3,(H,27,29)
InChIKeyPNMBUPFQSPDHPS-UHFFFAOYSA-N
MW625.97 g/mol
LogP4.34
Rot. Bonds8

About 4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 148938765) has the molecular formula C23H27BrClFN2O6S2 and a molecular weight of 625.97 g/mol. Its IUPAC name is 4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID148938765
Molecular FormulaC23H27BrClFN2O6S2
Molecular Weight625.97 g/mol
Exact Mass624.02
IUPAC Name4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(S(=O)(=O)C3=CC(Cl)=C(Br)CC3)CC2)cc1F
InChIInChI=1S/C23H27BrClFN2O6S2/c1-35(30,31)27-23(29)18-11-17(15-2-3-15)22(12-21(18)26)34-13-14-6-8-28(9-7-14)36(32,33)16-4-5-19(24)20(25)10-16/h10-12,14-15H,2-9,13H2,1H3,(H,27,29)
InChIKeyPNMBUPFQSPDHPS-UHFFFAOYSA-N
XLogP4.34
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.97
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide with MolForge

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Related Compounds

5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111342
4-[[1-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110607
5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118110865
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 90015792
4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110940
5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 118110846
5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118110736
4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118111189
4-[[1-[(3-chloro-5-cyclopropyloxyphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122700254
5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 144850234

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 148938765) is 4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(S(=O)(=O)C3=CC(Cl)=C(Br)CC3)CC2)cc1F.
What is the InChIKey of 4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is PNMBUPFQSPDHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClFN2O6S2/c1-35(30,31)27-23(29)18-11-17(15-2-3-15)22(12-21(18)26)34-13-14-6-8-28(9-7-14)36(32,33)16-4-5-19(24)20(25)10-16/h10-12,14-15H,2-9,13H2,1H3,(H,27,29).
What are the key properties of 4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 625.97 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-bromo-3-chlorocyclohexa-1,3-dien-1-yl)sulfonylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 148938765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).