(1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C24H26F3N5O3S — CID 163210670

About (1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

(1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 163210670) has the molecular formula C24H26F3N5O3S and a molecular weight of 521.57 g/mol. Its IUPAC name is (1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
• PubChem CID: 163210670
• Molecular Formula: C24H26F3N5O3S
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.17
• IUPAC Name: (1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
• SMILES: C[C@@H](O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1[C@H]1CCN(CCCC(F)(F)F)C1
• InChI: InChI=1S/C24H26F3N5O3S/c1-16(33)22-29-20-14-28-23-19(9-13-31(23)36(34,35)18-6-3-2-4-7-18)21(20)32(22)17-8-12-30(15-17)11-5-10-24(25,26)27/h2-4,6-7,9,13-14,16-17,33H,5,8,10-12,15H2,1H3/t16-,17+/m1/s1
• InChIKey: CECKHKSWHNAYTF-SJORKVTESA-N
• XLogP: 4.27
• TPSA: 93.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?

The IUPAC name of (1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 163210670) is (1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

What is the SMILES notation for (1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?

The canonical SMILES for (1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is C[C@@H](O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1[C@H]1CCN(CCCC(F)(F)F)C1.

What is the InChIKey of (1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?

The InChIKey is CECKHKSWHNAYTF-SJORKVTESA-N. The full InChI is InChI=1S/C24H26F3N5O3S/c1-16(33)22-29-20-14-28-23-19(9-13-31(23)36(34,35)18-6-3-2-4-7-18)21(20)32(22)17-8-12-30(15-17)11-5-10-24(25,26)27/h2-4,6-7,9,13-14,16-17,33H,5,8,10-12,15H2,1H3/t16-,17+/m1/s1.

What are the key properties of (1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?

(1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 521.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 163210670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).