4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C23H23ClF3NO4S — CID 154959468

IUPAC4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESC[C@H]1CC2CC(S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)CC1[C@@H]2CO
InChIInChI=1S/C23H23ClF3NO4S/c1-11-4-13-5-15(9-16(11)17(13)10-29)33(31,32)21-6-12(2-3-18(21)24)23(30)28-14-7-19(25)22(27)20(26)8-14/h2-3,6-8,11,13,15-17,29H,4-5,9-10H2,1H3,(H,28,30)/t11-,13?,15?,16?,17+/m0/s1
InChIKeyYVVZYKSQLKIYMA-SZPDCQORSA-N
MW501.95 g/mol
LogP4.83
Rot. Bonds5

About 4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 154959468) has the molecular formula C23H23ClF3NO4S and a molecular weight of 501.95 g/mol. Its IUPAC name is 4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID154959468
Molecular FormulaC23H23ClF3NO4S
Molecular Weight501.95 g/mol
Exact Mass501.10
IUPAC Name4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESC[C@H]1CC2CC(S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)CC1[C@@H]2CO
InChIInChI=1S/C23H23ClF3NO4S/c1-11-4-13-5-15(9-16(11)17(13)10-29)33(31,32)21-6-12(2-3-18(21)24)23(30)28-14-7-19(25)22(27)20(26)8-14/h2-3,6-8,11,13,15-17,29H,4-5,9-10H2,1H3,(H,28,30)/t11-,13?,15?,16?,17+/m0/s1
InChIKeyYVVZYKSQLKIYMA-SZPDCQORSA-N
XLogP4.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 166672040
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-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397526
4-chloro-3-[[(6S,8R)-8-(2,3-dihydroxypropyl)-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409694
4-chloro-3-[[(6S,8R)-8-[(1R)-1,3-dihydroxypropyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 166736221
4-chloro-3-(3-hydroxycyclohexyl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425110
tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 130425142
4-chloro-3-[[(5S)-8-[4-(2,2-dimethylpropanoylamino)-2,3-dihydroxybutyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130397631
4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148607380
methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate
CID 174096115

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 154959468) is 4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is C[C@H]1CC2CC(S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)CC1[C@@H]2CO.
What is the InChIKey of 4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is YVVZYKSQLKIYMA-SZPDCQORSA-N. The full InChI is InChI=1S/C23H23ClF3NO4S/c1-11-4-13-5-15(9-16(11)17(13)10-29)33(31,32)21-6-12(2-3-18(21)24)23(30)28-14-7-19(25)22(27)20(26)8-14/h2-3,6-8,11,13,15-17,29H,4-5,9-10H2,1H3,(H,28,30)/t11-,13?,15?,16?,17+/m0/s1.
What are the key properties of 4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 501.95 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 154959468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).