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

C22H21ClF3NO5S — CID 130424976

IUPAC4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CCCC2C(O)(CO)C3)c1
InChIInChI=1S/C22H21ClF3NO5S/c23-15-5-4-11(21(29)27-13-7-16(24)19(26)17(25)8-13)6-18(15)33(31,32)20-12-2-1-3-14(20)22(30,9-12)10-28/h4-8,12,14,20,28,30H,1-3,9-10H2,(H,27,29)
InChIKeyZERNVIOLTZGZSS-UHFFFAOYSA-N
MW503.93 g/mol
LogP3.70
Rot. Bonds5

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

4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130424976) has the molecular formula C22H21ClF3NO5S and a molecular weight of 503.93 g/mol. Its IUPAC name is 4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130424976
Molecular FormulaC22H21ClF3NO5S
Molecular Weight503.93 g/mol
Exact Mass503.08
IUPAC Name4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CCCC2C(O)(CO)C3)c1
InChIInChI=1S/C22H21ClF3NO5S/c23-15-5-4-11(21(29)27-13-7-16(24)19(26)17(25)8-13)6-18(15)33(31,32)20-12-2-1-3-14(20)22(30,9-12)10-28/h4-8,12,14,20,28,30H,1-3,9-10H2,(H,27,29)
InChIKeyZERNVIOLTZGZSS-UHFFFAOYSA-N
XLogP3.70
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.93
LogP ≤ 53.70
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

[(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate
CID 167246579
8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130402223
(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130397399
4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130425401
4-chloro-3-[[(1S,2S,7R)-2-ethynyl-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 167247007
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-[[(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-[[(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-[[(5S)-3-hydroxy-3-(2-hydroxyethoxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130397596
4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402370
4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402394

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130424976) is 4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CCCC2C(O)(CO)C3)c1.
What is the InChIKey of 4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is ZERNVIOLTZGZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3NO5S/c23-15-5-4-11(21(29)27-13-7-16(24)19(26)17(25)8-13)6-18(15)33(31,32)20-12-2-1-3-14(20)22(30,9-12)10-28/h4-8,12,14,20,28,30H,1-3,9-10H2,(H,27,29).
What are the key properties of 4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 503.93 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[6-hydroxy-6-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130424976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).