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]-4-methylpiperazine-1-sulfonamide

C26H34N8O4S2 — CID 67997784

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]-4-methylpiperazine-1-sulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)N2CCN(C)CC2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C26H34N8O4S2/c1-4-19-15-20(30-40(37,38)32-13-11-31(3)12-14-32)16-22(19)25-29-28-24-17-27-26-23(34(24)25)9-10-33(26)39(35,36)21-7-5-18(2)6-8-21/h5-10,17,19-20,22,30H,4,11-16H2,1-3H3/t19-,20+,22+/m1/s1
InChIKeyVDFFLJHHYGNBDG-URVUXULASA-N
MW586.74 g/mol
LogP1.98
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]-4-methylpiperazine-1-sulfonamide

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]-4-methylpiperazine-1-sulfonamide (PubChem CID 67997784) has the molecular formula C26H34N8O4S2 and a molecular weight of 586.74 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]-4-methylpiperazine-1-sulfonamide.

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]-4-methylpiperazine-1-sulfonamide
PubChem CID67997784
Molecular FormulaC26H34N8O4S2
Molecular Weight586.74 g/mol
Exact Mass586.21
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]-4-methylpiperazine-1-sulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)N2CCN(C)CC2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C26H34N8O4S2/c1-4-19-15-20(30-40(37,38)32-13-11-31(3)12-14-32)16-22(19)25-29-28-24-17-27-26-23(34(24)25)9-10-33(26)39(35,36)21-7-5-18(2)6-8-21/h5-10,17,19-20,22,30H,4,11-16H2,1-3H3/t19-,20+,22+/m1/s1
InChIKeyVDFFLJHHYGNBDG-URVUXULASA-N
XLogP1.98
TPSA134.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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]-4-methylpiperazine-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-4-methylpiperazine-1-sulfonamide?
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]-4-methylpiperazine-1-sulfonamide (CID 67997784) 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]-4-methylpiperazine-1-sulfonamide.
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]-4-methylpiperazine-1-sulfonamide?
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]-4-methylpiperazine-1-sulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)N2CCN(C)CC2)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]-4-methylpiperazine-1-sulfonamide?
The InChIKey is VDFFLJHHYGNBDG-URVUXULASA-N. The full InChI is InChI=1S/C26H34N8O4S2/c1-4-19-15-20(30-40(37,38)32-13-11-31(3)12-14-32)16-22(19)25-29-28-24-17-27-26-23(34(24)25)9-10-33(26)39(35,36)21-7-5-18(2)6-8-21/h5-10,17,19-20,22,30H,4,11-16H2,1-3H3/t19-,20+,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]-4-methylpiperazine-1-sulfonamide?
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]-4-methylpiperazine-1-sulfonamide has a molecular weight of 586.74 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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]-4-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 67997784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).