4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C23H23ClF3NO5S — CID 138479998

IUPAC4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CCCC(C2)C3(O)CO)c1
InChIInChI=1S/C23H23ClF3NO5S/c24-17-5-4-12(22(30)28-15-9-18(25)21(27)19(26)10-15)6-20(17)34(32,33)16-7-13-2-1-3-14(8-16)23(13,31)11-29/h4-6,9-10,13-14,16,29,31H,1-3,7-8,11H2,(H,28,30)
InChIKeyOFGUTUGLECVWFQ-UHFFFAOYSA-N
MW517.95 g/mol
LogP4.09
Rot. Bonds5

About 4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 138479998) has the molecular formula C23H23ClF3NO5S and a molecular weight of 517.95 g/mol. Its IUPAC name is 4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID138479998
Molecular FormulaC23H23ClF3NO5S
Molecular Weight517.95 g/mol
Exact Mass517.09
IUPAC Name4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CCCC(C2)C3(O)CO)c1
InChIInChI=1S/C23H23ClF3NO5S/c24-17-5-4-12(22(30)28-15-9-18(25)21(27)19(26)10-15)6-20(17)34(32,33)16-7-13-2-1-3-14(8-16)23(13,31)11-29/h4-6,9-10,13-14,16,29,31H,1-3,7-8,11H2,(H,28,30)
InChIKeyOFGUTUGLECVWFQ-UHFFFAOYSA-N
XLogP4.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide
CID 130425464
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)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
4-chloro-3-[[(5S)-8-hydroxy-8-(2-hydroxypropoxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 170075836
4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736072
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
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
(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-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 142538094
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
4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130397448

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 138479998) is 4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CCCC(C2)C3(O)CO)c1.
What is the InChIKey of 4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is OFGUTUGLECVWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3NO5S/c24-17-5-4-12(22(30)28-15-9-18(25)21(27)19(26)10-15)6-20(17)34(32,33)16-7-13-2-1-3-14(8-16)23(13,31)11-29/h4-6,9-10,13-14,16,29,31H,1-3,7-8,11H2,(H,28,30).
What are the key properties of 4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 517.95 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 138479998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).