3-cyano-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]propane-1-sulfonamide

C25H29N7O4S2 — CID 67998112

About 3-cyano-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]propane-1-sulfonamide

3-cyano-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]propane-1-sulfonamide (PubChem CID 67998112) has the molecular formula C25H29N7O4S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 3-cyano-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]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-cyano-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]propane-1-sulfonamide
• PubChem CID: 67998112
• Molecular Formula: C25H29N7O4S2
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.17
• IUPAC Name: 3-cyano-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]propane-1-sulfonamide
• SMILES: CC[C@@H]1C[C@H](NS(=O)(=O)CCCC#N)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
• InChI: InChI=1S/C25H29N7O4S2/c1-3-18-14-19(30-37(33,34)13-5-4-11-26)15-21(18)24-29-28-23-16-27-25-22(32(23)24)10-12-31(25)38(35,36)20-8-6-17(2)7-9-20/h6-10,12,16,18-19,21,30H,3-5,13-15H2,1-2H3/t18-,19+,21+/m1/s1
• InChIKey: HBQUFJWWMYBQKP-DYXWJJEUSA-N
• XLogP: 3.12
• TPSA: 152.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyano-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]propane-1-sulfonamide?

The IUPAC name of 3-cyano-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]propane-1-sulfonamide (CID 67998112) is 3-cyano-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]propane-1-sulfonamide.

What is the SMILES notation for 3-cyano-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]propane-1-sulfonamide?

The canonical SMILES for 3-cyano-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]propane-1-sulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)CCCC#N)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.

What is the InChIKey of 3-cyano-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]propane-1-sulfonamide?

The InChIKey is HBQUFJWWMYBQKP-DYXWJJEUSA-N. The full InChI is InChI=1S/C25H29N7O4S2/c1-3-18-14-19(30-37(33,34)13-5-4-11-26)15-21(18)24-29-28-23-16-27-25-22(32(23)24)10-12-31(25)38(35,36)20-8-6-17(2)7-9-20/h6-10,12,16,18-19,21,30H,3-5,13-15H2,1-2H3/t18-,19+,21+/m1/s1.

What are the key properties of 3-cyano-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]propane-1-sulfonamide?

3-cyano-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]propane-1-sulfonamide has a molecular weight of 555.69 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-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]propane-1-sulfonamide is sourced from PubChem (CID 67998112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).