4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C22H21ClF3NO4S — CID 130425194

IUPAC4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC1C2CC(O)C[C@H]1C2CS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C22H21ClF3NO4S/c1-10-14-7-13(28)8-15(10)16(14)9-32(30,31)20-4-11(2-3-17(20)23)22(29)27-12-5-18(24)21(26)19(25)6-12/h2-6,10,13-16,28H,7-9H2,1H3,(H,27,29)/t10?,13?,14-,15?,16?/m1/s1
InChIKeyLJDBPHRAOGHOCS-RSOLSLJKSA-N
MW487.93 g/mol
LogP4.44
Rot. Bonds5

About 4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130425194) has the molecular formula C22H21ClF3NO4S and a molecular weight of 487.93 g/mol. Its IUPAC name is 4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130425194
Molecular FormulaC22H21ClF3NO4S
Molecular Weight487.93 g/mol
Exact Mass487.08
IUPAC Name4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC1C2CC(O)C[C@H]1C2CS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C22H21ClF3NO4S/c1-10-14-7-13(28)8-15(10)16(14)9-32(30,31)20-4-11(2-3-17(20)23)22(29)27-12-5-18(24)21(26)19(25)6-12/h2-6,10,13-16,28H,7-9H2,1H3,(H,27,29)/t10?,13?,14-,15?,16?/m1/s1
InChIKeyLJDBPHRAOGHOCS-RSOLSLJKSA-N
XLogP4.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 54.44
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-[[(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-hydroxycyclohexyl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425110
4-chloro-3-[[4-(hydroxymethyl)-1-methylcyclohexyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 166671916
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-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397394
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
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-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397526
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
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-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130425194) is 4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is CC1C2CC(O)C[C@H]1C2CS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is LJDBPHRAOGHOCS-RSOLSLJKSA-N. The full InChI is InChI=1S/C22H21ClF3NO4S/c1-10-14-7-13(28)8-15(10)16(14)9-32(30,31)20-4-11(2-3-17(20)23)22(29)27-12-5-18(24)21(26)19(25)6-12/h2-6,10,13-16,28H,7-9H2,1H3,(H,27,29)/t10?,13?,14-,15?,16?/m1/s1.
What are the key properties of 4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 487.93 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(5R)-3-hydroxy-7-methyl-6-bicyclo[3.1.1]heptanyl]methylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130425194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).