tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H26ClF3N2O5S — CID 130425142

IUPACtert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
InChIInChI=1S/C25H26ClF3N2O5S/c1-25(2,3)36-24(33)31-15-5-6-16(31)12-17(11-15)37(34,35)21-8-13(4-7-18(21)26)23(32)30-14-9-19(27)22(29)20(28)10-14/h4,7-10,15-17H,5-6,11-12H2,1-3H3,(H,30,32)
InChIKeyRNUABNYCCPZXTM-UHFFFAOYSA-N
MW559.01 g/mol
LogP5.71
Rot. Bonds4

About tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 130425142) has the molecular formula C25H26ClF3N2O5S and a molecular weight of 559.01 g/mol. Its IUPAC name is tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID130425142
Molecular FormulaC25H26ClF3N2O5S
Molecular Weight559.01 g/mol
Exact Mass558.12
IUPAC Nametert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
InChIInChI=1S/C25H26ClF3N2O5S/c1-25(2,3)36-24(33)31-15-5-6-16(31)12-17(11-15)37(34,35)21-8-13(4-7-18(21)26)23(32)30-14-9-19(27)22(29)20(28)10-14/h4,7-10,15-17H,5-6,11-12H2,1-3H3,(H,30,32)
InChIKeyRNUABNYCCPZXTM-UHFFFAOYSA-N
XLogP5.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.01
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate 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

tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 130397517
4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397526
4-chloro-3-(3-hydroxycyclohexyl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425110
4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 154959468
[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 169426164
4-chloro-3-[[8-[(1R,2R)-1,2-dihydroxypropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148909229
4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 170079595
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
4-chloro-3-[[(5S)-8-hydroxy-8-(2-hydroxypropoxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 170075836
4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 138479998
4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148607380

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 130425142) is tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2.
What is the InChIKey of tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RNUABNYCCPZXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O5S/c1-25(2,3)36-24(33)31-15-5-6-16(31)12-17(11-15)37(34,35)21-8-13(4-7-18(21)26)23(32)30-14-9-19(27)22(29)20(28)10-14/h4,7-10,15-17H,5-6,11-12H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 559.01 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 130425142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).