4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C20H16ClF3N2O4S — CID 148648385

IUPAC4-chloro-3-[[(2E,7R)-2-hydroxyimino-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(=N/O)C3)c1
InChIInChI=1S/C20H16ClF3N2O4S/c21-13-4-2-10(20(27)25-11-7-14(22)18(24)15(23)8-11)6-17(13)31(29,30)19-9-1-3-12(19)16(5-9)26-28/h2,4,6-9,12,19,28H,1,3,5H2,(H,25,27)/b26-16+/t9?,12?,19-/m1/s1
InChIKeyNLKUAXGJFZNYBQ-YYLBAUDZSA-N
MW472.87 g/mol
LogP4.41
Rot. Bonds4

About 4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 148648385) has the molecular formula C20H16ClF3N2O4S and a molecular weight of 472.87 g/mol. Its IUPAC name is 4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID148648385
Molecular FormulaC20H16ClF3N2O4S
Molecular Weight472.87 g/mol
Exact Mass472.05
IUPAC Name4-chloro-3-[[(2E,7R)-2-hydroxyimino-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(=N/O)C3)c1
InChIInChI=1S/C20H16ClF3N2O4S/c21-13-4-2-10(20(27)25-11-7-14(22)18(24)15(23)8-11)6-17(13)31(29,30)19-9-1-3-12(19)16(5-9)26-28/h2,4,6-9,12,19,28H,1,3,5H2,(H,25,27)/b26-16+/t9?,12?,19-/m1/s1
InChIKeyNLKUAXGJFZNYBQ-YYLBAUDZSA-N
XLogP4.41
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.87
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
(2Z)-2-[7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 174028965
methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate
CID 130397597
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-(hydroxymethyl)-3-(methylideneamino)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 147456635
[(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate
CID 166671881
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
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-[[(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-[[3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402372
methyl N-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl]carbamate
CID 130402119

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 148648385) is 4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[(2E,7R)-2-hydroxyimino-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(=N/O)C3)c1.
What is the InChIKey of 4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is NLKUAXGJFZNYBQ-YYLBAUDZSA-N. The full InChI is InChI=1S/C20H16ClF3N2O4S/c21-13-4-2-10(20(27)25-11-7-14(22)18(24)15(23)8-11)6-17(13)31(29,30)19-9-1-3-12(19)16(5-9)26-28/h2,4,6-9,12,19,28H,1,3,5H2,(H,25,27)/b26-16+/t9?,12?,19-/m1/s1.
What are the key properties of 4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 472.87 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 148648385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).