N-[(1S,3R)-3-[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]ethanesulfonamide

C21H24N6O4S2 — CID 118481357

About N-[(1S,3R)-3-[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]ethanesulfonamide

N-[(1S,3R)-3-[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]ethanesulfonamide (PubChem CID 118481357) has the molecular formula C21H24N6O4S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[(1S,3R)-3-[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]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-3-[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]ethanesulfonamide
• PubChem CID: 118481357
• Molecular Formula: C21H24N6O4S2
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.13
• IUPAC Name: N-[(1S,3R)-3-[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]ethanesulfonamide
• SMILES: CCS(=O)(=O)N[C@H]1CC[C@@H](c2nnc3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)C1
• InChI: InChI=1S/C21H24N6O4S2/c1-3-32(28,29)25-16-7-6-15(12-16)20-24-23-19-13-22-21-18(27(19)20)10-11-26(21)33(30,31)17-8-4-14(2)5-9-17/h4-5,8-11,13,15-16,25H,3,6-7,12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: UXAPPGVYPLRSQT-CVEARBPZSA-N
• XLogP: 2.20
• TPSA: 128.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[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]ethanesulfonamide?

The IUPAC name of N-[(1S,3R)-3-[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]ethanesulfonamide (CID 118481357) is N-[(1S,3R)-3-[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]ethanesulfonamide.

What is the SMILES notation for N-[(1S,3R)-3-[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]ethanesulfonamide?

The canonical SMILES for N-[(1S,3R)-3-[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]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CC[C@@H](c2nnc3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)C1.

What is the InChIKey of N-[(1S,3R)-3-[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]ethanesulfonamide?

The InChIKey is UXAPPGVYPLRSQT-CVEARBPZSA-N. The full InChI is InChI=1S/C21H24N6O4S2/c1-3-32(28,29)25-16-7-6-15(12-16)20-24-23-19-13-22-21-18(27(19)20)10-11-26(21)33(30,31)17-8-4-14(2)5-9-17/h4-5,8-11,13,15-16,25H,3,6-7,12H2,1-2H3/t15-,16+/m1/s1.

What are the key properties of N-[(1S,3R)-3-[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]ethanesulfonamide?

N-[(1S,3R)-3-[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]ethanesulfonamide has a molecular weight of 488.60 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-[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]ethanesulfonamide is sourced from PubChem (CID 118481357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).