4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

C24H21ClF3NO5S — CID 138479749

IUPAC4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C1CCC2(CC3CCC(C2)C3S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)O1
InChIInChI=1S/C24H21ClF3NO5S/c25-16-4-3-12(23(31)29-15-8-17(26)21(28)18(27)9-15)7-19(16)35(32,33)22-13-1-2-14(22)11-24(10-13)6-5-20(30)34-24/h3-4,7-9,13-14,22H,1-2,5-6,10-11H2,(H,29,31)
InChIKeyKZMKHFQEKKCREJ-UHFFFAOYSA-N
MW527.95 g/mol
LogP5.05
Rot. Bonds4

About 4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 138479749) has the molecular formula C24H21ClF3NO5S and a molecular weight of 527.95 g/mol. Its IUPAC name is 4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID138479749
Molecular FormulaC24H21ClF3NO5S
Molecular Weight527.95 g/mol
Exact Mass527.08
IUPAC Name4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C1CCC2(CC3CCC(C2)C3S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)O1
InChIInChI=1S/C24H21ClF3NO5S/c25-16-4-3-12(23(31)29-15-8-17(26)21(28)18(27)9-15)7-19(16)35(32,33)22-13-1-2-14(22)11-24(10-13)6-5-20(30)34-24/h3-4,7-9,13-14,22H,1-2,5-6,10-11H2,(H,29,31)
InChIKeyKZMKHFQEKKCREJ-UHFFFAOYSA-N
XLogP5.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.95
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[(5'S)-2-oxospiro[1,3,2-dioxathiolane-4,3'-bicyclo[3.2.1]octane]-8'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397457
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-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402335
1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide
CID 130397548
4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402394
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-[(4S,9'S)-2-oxospiro[1,3-dioxolane-4,3'-tricyclo[3.3.1.02,8]nonane]-9'-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 137409598
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
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (CID 138479749) is 4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is O=C1CCC2(CC3CCC(C2)C3S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)O1.
What is the InChIKey of 4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is KZMKHFQEKKCREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO5S/c25-16-4-3-12(23(31)29-15-8-17(26)21(28)18(27)9-15)7-19(16)35(32,33)22-13-1-2-14(22)11-24(10-13)6-5-20(30)34-24/h3-4,7-9,13-14,22H,1-2,5-6,10-11H2,(H,29,31).
What are the key properties of 4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 527.95 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 138479749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).