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

C21H17ClF3NO4S — CID 130402368

IUPAC4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C1CC2CCC(C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C21H17ClF3NO4S/c22-15-4-3-12(21(28)26-13-8-16(23)19(25)17(24)9-13)7-18(15)31(29,30)20-10-1-2-11(20)6-14(27)5-10/h3-4,7-11,20H,1-2,5-6H2,(H,26,28)
InChIKeyDBKYVCBGWVPXGZ-UHFFFAOYSA-N
MW471.88 g/mol
LogP4.54
Rot. Bonds4

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

4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130402368) has the molecular formula C21H17ClF3NO4S and a molecular weight of 471.88 g/mol. Its IUPAC name is 4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130402368
Molecular FormulaC21H17ClF3NO4S
Molecular Weight471.88 g/mol
Exact Mass471.05
IUPAC Name4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C1CC2CCC(C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C21H17ClF3NO4S/c22-15-4-3-12(21(28)26-13-8-16(23)19(25)17(24)9-13)7-18(15)31(29,30)20-10-1-2-11(20)6-14(27)5-10/h3-4,7-11,20H,1-2,5-6H2,(H,26,28)
InChIKeyDBKYVCBGWVPXGZ-UHFFFAOYSA-N
XLogP4.54
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)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-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148648385
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
(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
4-chloro-3-(5'-oxospiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 138479749
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-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402394
methyl N-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl]carbamate
CID 130402119
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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130402368) is 4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C1CC2CCC(C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is DBKYVCBGWVPXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO4S/c22-15-4-3-12(21(28)26-13-8-16(23)19(25)17(24)9-13)7-18(15)31(29,30)20-10-1-2-11(20)6-14(27)5-10/h3-4,7-11,20H,1-2,5-6H2,(H,26,28).
What are the key properties of 4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 471.88 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130402368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).