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

C32H29N5O5S2 — CID 172515770

About (1R)-1-[10-(benzenesulfonyl)-3-[1-(4-phenylphenyl)sulfonylpyrrolidin-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-[1-(4-phenylphenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 172515770) has the molecular formula C32H29N5O5S2 and a molecular weight of 627.75 g/mol. Its IUPAC name is (1R)-1-[10-(benzenesulfonyl)-3-[1-(4-phenylphenyl)sulfonylpyrrolidin-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-[1-(4-phenylphenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
• PubChem CID: 172515770
• Molecular Formula: C32H29N5O5S2
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.16
• IUPAC Name: (1R)-1-[10-(benzenesulfonyl)-3-[1-(4-phenylphenyl)sulfonylpyrrolidin-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)c2n1C1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
• InChI: InChI=1S/C32H29N5O5S2/c1-22(38)31-34-29-20-33-32-28(17-19-36(32)44(41,42)26-10-6-3-7-11-26)30(29)37(31)25-16-18-35(21-25)43(39,40)27-14-12-24(13-15-27)23-8-4-2-5-9-23/h2-15,17,19-20,22,25,38H,16,18,21H2,1H3/t22-,25?/m1/s1
• InChIKey: CDKIZJOSSSSLPI-UFUCKMQHSA-N
• XLogP: 4.98
• TPSA: 127.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[10-(benzenesulfonyl)-3-[1-(4-phenylphenyl)sulfonylpyrrolidin-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-[1-(4-phenylphenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 172515770) is (1R)-1-[10-(benzenesulfonyl)-3-[1-(4-phenylphenyl)sulfonylpyrrolidin-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-[1-(4-phenylphenyl)sulfonylpyrrolidin-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-[1-(4-phenylphenyl)sulfonylpyrrolidin-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)c2n1C1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1.

What is the InChIKey of (1R)-1-[10-(benzenesulfonyl)-3-[1-(4-phenylphenyl)sulfonylpyrrolidin-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 CDKIZJOSSSSLPI-UFUCKMQHSA-N. The full InChI is InChI=1S/C32H29N5O5S2/c1-22(38)31-34-29-20-33-32-28(17-19-36(32)44(41,42)26-10-6-3-7-11-26)30(29)37(31)25-16-18-35(21-25)43(39,40)27-14-12-24(13-15-27)23-8-4-2-5-9-23/h2-15,17,19-20,22,25,38H,16,18,21H2,1H3/t22-,25?/m1/s1.

What are the key properties of (1R)-1-[10-(benzenesulfonyl)-3-[1-(4-phenylphenyl)sulfonylpyrrolidin-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-[1-(4-phenylphenyl)sulfonylpyrrolidin-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 627.75 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[10-(benzenesulfonyl)-3-[1-(4-phenylphenyl)sulfonylpyrrolidin-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 172515770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).