(9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C119H141FN8O12S4 — CID 158804524

About (9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

(9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 158804524) has the molecular formula C119H141FN8O12S4 and a molecular weight of 2022.75 g/mol. Its IUPAC name is (9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

• Compound Name: (9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• PubChem CID: 158804524
• Molecular Formula: C119H141FN8O12S4
• Molecular Weight: 2022.75 g/mol
• Exact Mass: 2020.95
• IUPAC Name: (9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• SMILES: COC[C@@H]1[C@@H](c2ccc(-c3cc(C)cc(C)c3)cc2)C2CN(S(=O)(=O)c3ccccc3C)CCCCN21.COC[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)C2CN(S(=O)(=O)c3ccccc3C)CCCCN21.Cc1ccc(C)c(-c2ccc([C@H]3C4CN(S(=O)(=O)c5ccccc5C)CCCCN4[C@@H]3CO)cc2)c1.Cc1ccccc1-c1ccc([C@H]2C3CN(S(=O)(=O)c4ccccc4C)CCCCN3[C@@H]2CO)cc1
• InChI: InChI=1S/C31H38N2O3S.C30H36N2O3S.C29H33FN2O3S.C29H34N2O3S/c1-22-17-23(2)19-27(18-22)25-11-13-26(14-12-25)31-28-20-32(15-7-8-16-33(28)29(31)21-36-4)37(34,35)30-10-6-5-9-24(30)3;1-21-10-11-22(2)26(18-21)24-12-14-25(15-13-24)30-27-19-31(16-6-7-17-32(27)28(30)20-33)36(34,35)29-9-5-4-8-23(29)3;1-21-8-3-4-11-28(21)36(33,34)31-16-5-6-17-32-26(19-31)29(27(32)20-35-2)23-14-12-22(13-15-23)24-9-7-10-25(30)18-24;1-21-9-3-5-11-25(21)23-13-15-24(16-14-23)29-26-19-30(17-7-8-18-31(26)27(29)20-32)35(33,34)28-12-6-4-10-22(28)2/h5-6,9-14,17-19,28-29,31H,7-8,15-16,20-21H2,1-4H3;4-5,8-15,18,27-28,30,33H,6-7,16-17,19-20H2,1-3H3;3-4,7-15,18,26-27,29H,5-6,16-17,19-20H2,1-2H3;3-6,9-16,26-27,29,32H,7-8,17-20H2,1-2H3/t28?,29-,31+;27?,28-,30+;2*26?,27-,29+/m1111/s1
• InChIKey: ITXFIKCBWDBFKB-JTXPXNQLSA-N
• XLogP: 20.09
• TPSA: 221.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.75
LogP ≤ 5	20.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The IUPAC name of (9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 158804524) is (9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

What is the SMILES notation for (9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The canonical SMILES for (9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is COC[C@@H]1[C@@H](c2ccc(-c3cc(C)cc(C)c3)cc2)C2CN(S(=O)(=O)c3ccccc3C)CCCCN21.COC[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)C2CN(S(=O)(=O)c3ccccc3C)CCCCN21.Cc1ccc(C)c(-c2ccc([C@H]3C4CN(S(=O)(=O)c5ccccc5C)CCCCN4[C@@H]3CO)cc2)c1.Cc1ccccc1-c1ccc([C@H]2C3CN(S(=O)(=O)c4ccccc4C)CCCCN3[C@@H]2CO)cc1.

What is the InChIKey of (9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The InChIKey is ITXFIKCBWDBFKB-JTXPXNQLSA-N. The full InChI is InChI=1S/C31H38N2O3S.C30H36N2O3S.C29H33FN2O3S.C29H34N2O3S/c1-22-17-23(2)19-27(18-22)25-11-13-26(14-12-25)31-28-20-32(15-7-8-16-33(28)29(31)21-36-4)37(34,35)30-10-6-5-9-24(30)3;1-21-10-11-22(2)26(18-21)24-12-14-25(15-13-24)30-27-19-31(16-6-7-17-32(27)28(30)20-33)36(34,35)29-9-5-4-8-23(29)3;1-21-8-3-4-11-28(21)36(33,34)31-16-5-6-17-32-26(19-31)29(27(32)20-35-2)23-14-12-22(13-15-23)24-9-7-10-25(30)18-24;1-21-9-3-5-11-25(21)23-13-15-24(16-14-23)29-26-19-30(17-7-8-18-31(26)27(29)20-32)35(33,34)28-12-6-4-10-22(28)2/h5-6,9-14,17-19,28-29,31H,7-8,15-16,20-21H2,1-4H3;4-5,8-15,18,27-28,30,33H,6-7,16-17,19-20H2,1-3H3;3-4,7-15,18,26-27,29H,5-6,16-17,19-20H2,1-2H3;3-6,9-16,26-27,29,32H,7-8,17-20H2,1-2H3/t28?,29-,31+;27?,28-,30+;2*26?,27-,29+/m1111/s1.

What are the key properties of (9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

(9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 2022.75 g/mol, XLogP of 20.09, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;[(9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 158804524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).