4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C22H23ClF3NO4S — CID 166671916

IUPAC4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC1(CS(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CCC(CO)CC1
InChIInChI=1S/C22H23ClF3NO4S/c1-22(6-4-13(11-28)5-7-22)12-32(30,31)19-8-14(2-3-16(19)23)21(29)27-15-9-17(24)20(26)18(25)10-15/h2-3,8-10,13,28H,4-7,11-12H2,1H3,(H,27,29)
InChIKeyJQJIZXJCLCNCGJ-UHFFFAOYSA-N
MW489.94 g/mol
LogP4.97
Rot. Bonds6

About 4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 166671916) has the molecular formula C22H23ClF3NO4S and a molecular weight of 489.94 g/mol. Its IUPAC name is 4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID166671916
Molecular FormulaC22H23ClF3NO4S
Molecular Weight489.94 g/mol
Exact Mass489.10
IUPAC Name4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC1(CS(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CCC(CO)CC1
InChIInChI=1S/C22H23ClF3NO4S/c1-22(6-4-13(11-28)5-7-22)12-32(30,31)19-8-14(2-3-16(19)23)21(29)27-15-9-17(24)20(26)18(25)10-15/h2-3,8-10,13,28H,4-7,11-12H2,1H3,(H,27,29)
InChIKeyJQJIZXJCLCNCGJ-UHFFFAOYSA-N
XLogP4.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.97
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-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397394
4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130425194
4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397526
4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402335
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-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 154959468
4-chloro-3-[[3-(hydroxymethyl)-3-(methylideneamino)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 147456635
4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130424976
methyl N-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl]carbamate
CID 130402119
[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]methyl acetate
CID 166671920

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 166671916) is 4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is CC1(CS(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CCC(CO)CC1.
What is the InChIKey of 4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is JQJIZXJCLCNCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3NO4S/c1-22(6-4-13(11-28)5-7-22)12-32(30,31)19-8-14(2-3-16(19)23)21(29)27-15-9-17(24)20(26)18(25)10-15/h2-3,8-10,13,28H,4-7,11-12H2,1H3,(H,27,29).
What are the key properties of 4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 489.94 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 166671916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).