N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

C28H33F2N3O5S — CID 153443775

IUPACN-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2S(=O)(=O)C1CCC(NCc2ccccc2)CC1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C28H33F2N3O5S/c29-28(30)37-25-13-6-19(14-26(25)38-28)27(34)32-21-15-22-9-10-23(16-21)33(22)39(35,36)24-11-7-20(8-12-24)31-17-18-4-2-1-3-5-18/h1-6,13-14,20-24,31H,7-12,15-17H2,(H,32,34)
InChIKeyYFBCLRKTOBNARX-UHFFFAOYSA-N
MW561.65 g/mol
LogP4.16
Rot. Bonds7

About N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 153443775) has the molecular formula C28H33F2N3O5S and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
PubChem CID153443775
Molecular FormulaC28H33F2N3O5S
Molecular Weight561.65 g/mol
Exact Mass561.21
IUPAC NameN-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2S(=O)(=O)C1CCC(NCc2ccccc2)CC1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C28H33F2N3O5S/c29-28(30)37-25-13-6-19(14-26(25)38-28)27(34)32-21-15-22-9-10-23(16-21)33(22)39(35,36)24-11-7-20(8-12-24)31-17-18-4-2-1-3-5-18/h1-6,13-14,20-24,31H,7-12,15-17H2,(H,32,34)
InChIKeyYFBCLRKTOBNARX-UHFFFAOYSA-N
XLogP4.16
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 153443775) is N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is O=C(NC1CC2CCC(C1)N2S(=O)(=O)C1CCC(NCc2ccccc2)CC1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The InChIKey is YFBCLRKTOBNARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O5S/c29-28(30)37-25-13-6-19(14-26(25)38-28)27(34)32-21-15-22-9-10-23(16-21)33(22)39(35,36)24-11-7-20(8-12-24)31-17-18-4-2-1-3-5-18/h1-6,13-14,20-24,31H,7-12,15-17H2,(H,32,34).
What are the key properties of N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 153443775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).