N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide

C27H30F3N5O4S2 — CID 156769533

About N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide

N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide (PubChem CID 156769533) has the molecular formula C27H30F3N5O4S2 and a molecular weight of 609.70 g/mol. Its IUPAC name is N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide
• PubChem CID: 156769533
• Molecular Formula: C27H30F3N5O4S2
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.17
• IUPAC Name: N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide
• SMILES: CC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)C[C@@H]1c1nc(CC(F)(F)F)c2c(S(=O)(=O)c3ccccc3C)nc3[nH]ccc3n12
• InChI: InChI=1S/C27H30F3N5O4S2/c1-3-16-12-17(34-41(38,39)18-8-9-18)13-19(16)25-32-20(14-27(28,29)30)23-26(33-24-21(35(23)25)10-11-31-24)40(36,37)22-7-5-4-6-15(22)2/h4-7,10-11,16-19,31,34H,3,8-9,12-14H2,1-2H3/t16-,17+,19+/m1/s1
• InChIKey: GZHQFVDVGZIYOC-AOIWGVFYSA-N
• XLogP: 4.81
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide?

The IUPAC name of N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide (CID 156769533) is N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide?

The canonical SMILES for N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)C[C@@H]1c1nc(CC(F)(F)F)c2c(S(=O)(=O)c3ccccc3C)nc3[nH]ccc3n12.

What is the InChIKey of N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide?

The InChIKey is GZHQFVDVGZIYOC-AOIWGVFYSA-N. The full InChI is InChI=1S/C27H30F3N5O4S2/c1-3-16-12-17(34-41(38,39)18-8-9-18)13-19(16)25-32-20(14-27(28,29)30)23-26(33-24-21(35(23)25)10-11-31-24)40(36,37)22-7-5-4-6-15(22)2/h4-7,10-11,16-19,31,34H,3,8-9,12-14H2,1-2H3/t16-,17+,19+/m1/s1.

What are the key properties of N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide?

N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide has a molecular weight of 609.70 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide is sourced from PubChem (CID 156769533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).