3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine

C41H45ClN12O6S3 — CID 160880919

About 3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine

3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine (PubChem CID 160880919) has the molecular formula C41H45ClN12O6S3 and a molecular weight of 933.54 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine.

Molecular Properties

• Compound Name: 3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine
• PubChem CID: 160880919
• Molecular Formula: C41H45ClN12O6S3
• Molecular Weight: 933.54 g/mol
• Exact Mass: 932.24
• IUPAC Name: 3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CC[C@H](N)C4)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CC[C@H](NS(=O)(=O)CCCCl)C4)n23)cc1
• InChI: InChI=1S/C22H25ClN6O4S2.C19H20N6O2S/c1-15-3-7-18(8-4-15)35(32,33)28-11-9-19-22(28)24-14-20-25-26-21(29(19)20)16-5-6-17(13-16)27-34(30,31)12-2-10-23;1-12-2-6-15(7-3-12)28(26,27)24-9-8-16-19(24)21-11-17-22-23-18(25(16)17)13-4-5-14(20)10-13/h3-4,7-9,11,14,16-17,27H,2,5-6,10,12-13H2,1H3;2-3,6-9,11,13-14H,4-5,10,20H2,1H3/t16?,17-;13?,14-/m00/s1
• InChIKey: SNAANTWBRHHVEX-JVDYHWRGSA-N
• XLogP: 5.03
• TPSA: 236.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine?

The IUPAC name of 3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine (CID 160880919) is 3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine.

What is the SMILES notation for 3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine?

The canonical SMILES for 3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CC[C@H](N)C4)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CC[C@H](NS(=O)(=O)CCCCl)C4)n23)cc1.

What is the InChIKey of 3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine?

The InChIKey is SNAANTWBRHHVEX-JVDYHWRGSA-N. The full InChI is InChI=1S/C22H25ClN6O4S2.C19H20N6O2S/c1-15-3-7-18(8-4-15)35(32,33)28-11-9-19-22(28)24-14-20-25-26-21(29(19)20)16-5-6-17(13-16)27-34(30,31)12-2-10-23;1-12-2-6-15(7-3-12)28(26,27)24-9-8-16-19(24)21-11-17-22-23-18(25(16)17)13-4-5-14(20)10-13/h3-4,7-9,11,14,16-17,27H,2,5-6,10,12-13H2,1H3;2-3,6-9,11,13-14H,4-5,10,20H2,1H3/t16?,17-;13?,14-/m00/s1.

What are the key properties of 3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine?

3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine has a molecular weight of 933.54 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(1S)-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]propane-1-sulfonamide;(1S)-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]cyclopentan-1-amine is sourced from PubChem (CID 160880919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).