5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide

C23H27BrN2O3S — CID 170190498

IUPAC5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(Br)cc1C(=O)N[C@@H]1CC2(c3ccccc3)CC1C2
InChIInChI=1S/C23H27BrN2O3S/c1-22(2,3)30(28,29)26-19-10-9-17(24)11-18(19)21(27)25-20-14-23(12-15(20)13-23)16-7-5-4-6-8-16/h4-11,15,20,26H,12-14H2,1-3H3,(H,25,27)/t15?,20-,23?/m1/s1
InChIKeyCILYLPDFGPDKFH-NKTGRTDOSA-N
MW491.45 g/mol
LogP4.84
Rot. Bonds5

About 5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide

5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide (PubChem CID 170190498) has the molecular formula C23H27BrN2O3S and a molecular weight of 491.45 g/mol. Its IUPAC name is 5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide
PubChem CID170190498
Molecular FormulaC23H27BrN2O3S
Molecular Weight491.45 g/mol
Exact Mass490.09
IUPAC Name5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(Br)cc1C(=O)N[C@@H]1CC2(c3ccccc3)CC1C2
InChIInChI=1S/C23H27BrN2O3S/c1-22(2,3)30(28,29)26-19-10-9-17(24)11-18(19)21(27)25-20-14-23(12-15(20)13-23)16-7-5-4-6-8-16/h4-11,15,20,26H,12-14H2,1-3H3,(H,25,27)/t15?,20-,23?/m1/s1
InChIKeyCILYLPDFGPDKFH-NKTGRTDOSA-N
XLogP4.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide?
The IUPAC name of 5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide (CID 170190498) is 5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide.
What is the SMILES notation for 5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide?
The canonical SMILES for 5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide is CC(C)(C)S(=O)(=O)Nc1ccc(Br)cc1C(=O)N[C@@H]1CC2(c3ccccc3)CC1C2.
What is the InChIKey of 5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide?
The InChIKey is CILYLPDFGPDKFH-NKTGRTDOSA-N. The full InChI is InChI=1S/C23H27BrN2O3S/c1-22(2,3)30(28,29)26-19-10-9-17(24)11-18(19)21(27)25-20-14-23(12-15(20)13-23)16-7-5-4-6-8-16/h4-11,15,20,26H,12-14H2,1-3H3,(H,25,27)/t15?,20-,23?/m1/s1.
What are the key properties of 5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide?
5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide has a molecular weight of 491.45 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(tert-butylsulfonylamino)-N-[(2R)-4-phenyl-2-bicyclo[2.1.1]hexanyl]benzamide is sourced from PubChem (CID 170190498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).