4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C23H19ClF3N3O3S — CID 130425397

IUPAC4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)[C@@H]2C3CCC2[C@H](c2ncc[nH]2)C3)c1
InChIInChI=1S/C23H19ClF3N3O3S/c24-16-4-2-12(23(31)30-13-9-17(25)20(27)18(26)10-13)8-19(16)34(32,33)21-11-1-3-14(21)15(7-11)22-28-5-6-29-22/h2,4-6,8-11,14-15,21H,1,3,7H2,(H,28,29)(H,30,31)/t11?,14?,15-,21-/m1/s1
InChIKeyWDXMUOYGFFHOGL-SEANCYALSA-N
MW509.94 g/mol
LogP5.09
Rot. Bonds5

About 4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130425397) has the molecular formula C23H19ClF3N3O3S and a molecular weight of 509.94 g/mol. Its IUPAC name is 4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130425397
Molecular FormulaC23H19ClF3N3O3S
Molecular Weight509.94 g/mol
Exact Mass509.08
IUPAC Name4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)[C@@H]2C3CCC2[C@H](c2ncc[nH]2)C3)c1
InChIInChI=1S/C23H19ClF3N3O3S/c24-16-4-2-12(23(31)30-13-9-17(25)20(27)18(26)10-13)8-19(16)34(32,33)21-11-1-3-14(21)15(7-11)22-28-5-6-29-22/h2,4-6,8-11,14-15,21H,1,3,7H2,(H,28,29)(H,30,31)/t11?,14?,15-,21-/m1/s1
InChIKeyWDXMUOYGFFHOGL-SEANCYALSA-N
XLogP5.09
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.94
LogP ≤ 55.09
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-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
[(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate
CID 130425306
4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148648385
methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate
CID 130397597
4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402246
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-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-(3-hydroxycyclohexyl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425110
(2Z)-2-[7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 174028965
[(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate
CID 154959420
4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402335

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130425397) is 4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)[C@@H]2C3CCC2[C@H](c2ncc[nH]2)C3)c1.
What is the InChIKey of 4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is WDXMUOYGFFHOGL-SEANCYALSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3S/c24-16-4-2-12(23(31)30-13-9-17(25)20(27)18(26)10-13)8-19(16)34(32,33)21-11-1-3-14(21)15(7-11)22-28-5-6-29-22/h2,4-6,8-11,14-15,21H,1,3,7H2,(H,28,29)(H,30,31)/t11?,14?,15-,21-/m1/s1.
What are the key properties of 4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 509.94 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130425397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).