[(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate

C25H23ClF3NO7S — CID 130425157

IUPAC[(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
SMILESCC(=O)OC[C@@]1(OC(C)=O)CC2CCC1[C@@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C25H23ClF3NO7S/c1-12(31)36-11-25(37-13(2)32)10-15-3-5-17(25)23(15)38(34,35)21-7-14(4-6-18(21)26)24(33)30-16-8-19(27)22(29)20(28)9-16/h4,6-9,15,17,23H,3,5,10-11H2,1-2H3,(H,30,33)/t15?,17?,23-,25+/m1/s1
InChIKeyBDRWNLOCPZBGAN-IZDUFKDKSA-N
MW573.97 g/mol
LogP4.45
Rot. Bonds7

About [(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate

[(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate (PubChem CID 130425157) has the molecular formula C25H23ClF3NO7S and a molecular weight of 573.97 g/mol. Its IUPAC name is [(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate.

Molecular Properties

Compound Name[(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
PubChem CID130425157
Molecular FormulaC25H23ClF3NO7S
Molecular Weight573.97 g/mol
Exact Mass573.08
IUPAC Name[(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
SMILESCC(=O)OC[C@@]1(OC(C)=O)CC2CCC1[C@@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C25H23ClF3NO7S/c1-12(31)36-11-25(37-13(2)32)10-15-3-5-17(25)23(15)38(34,35)21-7-14(4-6-18(21)26)24(33)30-16-8-19(27)22(29)20(28)9-16/h4,6-9,15,17,23H,3,5,10-11H2,1-2H3,(H,30,33)/t15?,17?,23-,25+/m1/s1
InChIKeyBDRWNLOCPZBGAN-IZDUFKDKSA-N
XLogP4.45
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.97
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-methylcarbamate
CID 138479822
[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate
CID 130402221
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-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130425401
(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130397399
8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130402223
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
4-chloro-3-[[(5S)-3-hydroxy-3-(2-hydroxyethoxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130397596
[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
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368

Frequently Asked Questions

What is the IUPAC name of [(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The IUPAC name of [(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate (CID 130425157) is [(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate.
What is the SMILES notation for [(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The canonical SMILES for [(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate is CC(=O)OC[C@@]1(OC(C)=O)CC2CCC1[C@@H]2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of [(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The InChIKey is BDRWNLOCPZBGAN-IZDUFKDKSA-N. The full InChI is InChI=1S/C25H23ClF3NO7S/c1-12(31)36-11-25(37-13(2)32)10-15-3-5-17(25)23(15)38(34,35)21-7-14(4-6-18(21)26)24(33)30-16-8-19(27)22(29)20(28)9-16/h4,6-9,15,17,23H,3,5,10-11H2,1-2H3,(H,30,33)/t15?,17?,23-,25+/m1/s1.
What are the key properties of [(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate?
[(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate has a molecular weight of 573.97 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7R)-2-acetyloxy-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl acetate is sourced from PubChem (CID 130425157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).