[1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C26H32N2O4S — CID 58497649

IUPAC[1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H32N2O4S/c1-25(2)23-17-19-20(11-7-13-22(19)29)26(25,3)14-16-27(23)24(30)21-12-8-15-28(21)33(31,32)18-9-5-4-6-10-18/h4-7,9-11,13,21,23,29H,8,12,14-17H2,1-3H3/t21?,23-,26+/m1/s1
InChIKeyKVSOQQQUFXGJCV-ZIHXJKBXSA-N
MW468.62 g/mol
LogP3.69
Rot. Bonds3

About [1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

[1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 58497649) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is [1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
PubChem CID58497649
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name[1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H32N2O4S/c1-25(2)23-17-19-20(11-7-13-22(19)29)26(25,3)14-16-27(23)24(30)21-12-8-15-28(21)33(31,32)18-9-5-4-6-10-18/h4-7,9-11,13,21,23,29H,8,12,14-17H2,1-3H3/t21?,23-,26+/m1/s1
InChIKeyKVSOQQQUFXGJCV-ZIHXJKBXSA-N
XLogP3.69
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The IUPAC name of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 58497649) is [1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.
What is the SMILES notation for [1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The canonical SMILES for [1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The InChIKey is KVSOQQQUFXGJCV-ZIHXJKBXSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-25(2)23-17-19-20(11-7-13-22(19)29)26(25,3)14-16-27(23)24(30)21-12-8-15-28(21)33(31,32)18-9-5-4-6-10-18/h4-7,9-11,13,21,23,29H,8,12,14-17H2,1-3H3/t21?,23-,26+/m1/s1.
What are the key properties of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
[1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 468.62 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)pyrrolidin-2-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 58497649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).