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]cyclopentanesulfonamide

C26H32N6O4S2 — CID 67997792

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]cyclopentanesulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)C2CCCC2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C26H32N6O4S2/c1-3-18-14-19(30-37(33,34)20-6-4-5-7-20)15-22(18)25-29-28-24-16-27-26-23(32(24)25)12-13-31(26)38(35,36)21-10-8-17(2)9-11-21/h8-13,16,18-20,22,30H,3-7,14-15H2,1-2H3/t18-,19+,22+/m1/s1
InChIKeyTUYLXGLAORHAQX-DXIQSLLYSA-N
MW556.71 g/mol
LogP3.76
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]cyclopentanesulfonamide

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]cyclopentanesulfonamide (PubChem CID 67997792) has the molecular formula C26H32N6O4S2 and a molecular weight of 556.71 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]cyclopentanesulfonamide.

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]cyclopentanesulfonamide
PubChem CID67997792
Molecular FormulaC26H32N6O4S2
Molecular Weight556.71 g/mol
Exact Mass556.19
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]cyclopentanesulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)C2CCCC2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C26H32N6O4S2/c1-3-18-14-19(30-37(33,34)20-6-4-5-7-20)15-22(18)25-29-28-24-16-27-26-23(32(24)25)12-13-31(26)38(35,36)21-10-8-17(2)9-11-21/h8-13,16,18-20,22,30H,3-7,14-15H2,1-2H3/t18-,19+,22+/m1/s1
InChIKeyTUYLXGLAORHAQX-DXIQSLLYSA-N
XLogP3.76
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 53.76
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]cyclopentanesulfonamide 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]cyclopentanesulfonamide?
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]cyclopentanesulfonamide (CID 67997792) 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]cyclopentanesulfonamide.
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]cyclopentanesulfonamide?
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]cyclopentanesulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)C2CCCC2)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]cyclopentanesulfonamide?
The InChIKey is TUYLXGLAORHAQX-DXIQSLLYSA-N. The full InChI is InChI=1S/C26H32N6O4S2/c1-3-18-14-19(30-37(33,34)20-6-4-5-7-20)15-22(18)25-29-28-24-16-27-26-23(32(24)25)12-13-31(26)38(35,36)21-10-8-17(2)9-11-21/h8-13,16,18-20,22,30H,3-7,14-15H2,1-2H3/t18-,19+,22+/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]cyclopentanesulfonamide?
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]cyclopentanesulfonamide has a molecular weight of 556.71 g/mol, XLogP of 3.76, 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]cyclopentanesulfonamide is sourced from PubChem (CID 67997792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).