N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide

C22H24F2N6O4S2 — CID 67997754

IUPACN-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)C(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C22H24F2N6O4S2/c1-3-14-10-15(28-35(31,32)22(23)24)11-17(14)20-27-26-19-12-25-21-18(30(19)20)8-9-29(21)36(33,34)16-6-4-13(2)5-7-16/h4-9,12,14-15,17,22,28H,3,10-11H2,1-2H3/t14-,15+,17+/m1/s1
InChIKeyLPESRFITXJVYGS-VYDXJSESSA-N
MW538.60 g/mol
LogP3.04
Rot. Bonds7

About N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide

N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide (PubChem CID 67997754) has the molecular formula C22H24F2N6O4S2 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide
PubChem CID67997754
Molecular FormulaC22H24F2N6O4S2
Molecular Weight538.60 g/mol
Exact Mass538.13
IUPAC NameN-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)C(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C22H24F2N6O4S2/c1-3-14-10-15(28-35(31,32)22(23)24)11-17(14)20-27-26-19-12-25-21-18(30(19)20)8-9-29(21)36(33,34)16-6-4-13(2)5-7-16/h4-9,12,14-15,17,22,28H,3,10-11H2,1-2H3/t14-,15+,17+/m1/s1
InChIKeyLPESRFITXJVYGS-VYDXJSESSA-N
XLogP3.04
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide (CID 67997754) is N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)C(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide?
The InChIKey is LPESRFITXJVYGS-VYDXJSESSA-N. The full InChI is InChI=1S/C22H24F2N6O4S2/c1-3-14-10-15(28-35(31,32)22(23)24)11-17(14)20-27-26-19-12-25-21-18(30(19)20)8-9-29(21)36(33,34)16-6-4-13(2)5-7-16/h4-9,12,14-15,17,22,28H,3,10-11H2,1-2H3/t14-,15+,17+/m1/s1.
What are the key properties of N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide?
N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide has a molecular weight of 538.60 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 67997754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).