4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C27H27ClF3NO5S — CID 159343994

IUPAC4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESC/C=C/C(=O)CCC1(O)C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
InChIInChI=1S/C27H27ClF3NO5S/c1-2-3-19(33)8-9-27(35)16-5-6-17(27)12-20(11-16)38(36,37)24-10-15(4-7-21(24)28)26(34)32-18-13-22(29)25(31)23(30)14-18/h2-4,7,10,13-14,16-17,20,35H,5-6,8-9,11-12H2,1H3,(H,32,34)/b3-2+
InChIKeyLGMJLIORYWEZKK-NSCUHMNNSA-N
MW570.03 g/mol
LogP5.63
Rot. Bonds8

About 4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 159343994) has the molecular formula C27H27ClF3NO5S and a molecular weight of 570.03 g/mol. Its IUPAC name is 4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID159343994
Molecular FormulaC27H27ClF3NO5S
Molecular Weight570.03 g/mol
Exact Mass569.13
IUPAC Name4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESC/C=C/C(=O)CCC1(O)C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
InChIInChI=1S/C27H27ClF3NO5S/c1-2-3-19(33)8-9-27(35)16-5-6-17(27)12-20(11-16)38(36,37)24-10-15(4-7-21(24)28)26(34)32-18-13-22(29)25(31)23(30)14-18/h2-4,7,10,13-14,16-17,20,35H,5-6,8-9,11-12H2,1H3,(H,32,34)/b3-2+
InChIKeyLGMJLIORYWEZKK-NSCUHMNNSA-N
XLogP5.63
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.03
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide with MolForge

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Related Compounds

4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148607380
4-chloro-3-[[(5S)-8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 149138550
4-chloro-3-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 160615691
methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate
CID 157147604
4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 138479998
4-chloro-3-[[8-hydroxy-8-[2-[[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 142538102
4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 154959406
4-chloro-3-[[(5S)-8-hydroxy-8-(2-hydroxypropoxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 170075836
(2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid
CID 130402046
4-chloro-3-[[8-[(1R,2R)-1,2-dihydroxypropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148909229
4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 170079595

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 159343994) is 4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is C/C=C/C(=O)CCC1(O)C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2.
What is the InChIKey of 4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is LGMJLIORYWEZKK-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H27ClF3NO5S/c1-2-3-19(33)8-9-27(35)16-5-6-17(27)12-20(11-16)38(36,37)24-10-15(4-7-21(24)28)26(34)32-18-13-22(29)25(31)23(30)14-18/h2-4,7,10,13-14,16-17,20,35H,5-6,8-9,11-12H2,1H3,(H,32,34)/b3-2+.
What are the key properties of 4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 570.03 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 159343994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).