14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione

C35H36FN2O5S+ — CID 142213898

IUPAC14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione
SMILESCC(C)CC1NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)[N+](C)(S(=O)(=O)c2ccccc2)c2cc1ccc2F
InChIInChI=1S/C35H35FN2O5S/c1-24(2)20-32-27-16-18-31(36)33(22-27)38(3,44(41,42)29-12-8-5-9-13-29)34(39)19-17-26-15-14-25(21-30(26)35(40)37-32)23-43-28-10-6-4-7-11-28/h4-16,18,21-22,24,32H,17,19-20,23H2,1-3H3/p+1
InChIKeyWNPXFZCFILAKKD-UHFFFAOYSA-O
MW615.75 g/mol
LogP6.72
Rot. Bonds7

About 14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione

14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione (PubChem CID 142213898) has the molecular formula C35H36FN2O5S+ and a molecular weight of 615.75 g/mol. Its IUPAC name is 14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione.

Molecular Properties

Compound Name14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione
PubChem CID142213898
Molecular FormulaC35H36FN2O5S+
Molecular Weight615.75 g/mol
Exact Mass615.23
IUPAC Name14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione
SMILESCC(C)CC1NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)[N+](C)(S(=O)(=O)c2ccccc2)c2cc1ccc2F
InChIInChI=1S/C35H35FN2O5S/c1-24(2)20-32-27-16-18-31(36)33(22-27)38(3,44(41,42)29-12-8-5-9-13-29)34(39)19-17-26-15-14-25(21-30(26)35(40)37-32)23-43-28-10-6-4-7-11-28/h4-16,18,21-22,24,32H,17,19-20,23H2,1-3H3/p+1
InChIKeyWNPXFZCFILAKKD-UHFFFAOYSA-O
XLogP6.72
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione?
The IUPAC name of 14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione (CID 142213898) is 14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione.
What is the SMILES notation for 14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione?
The canonical SMILES for 14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione is CC(C)CC1NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)[N+](C)(S(=O)(=O)c2ccccc2)c2cc1ccc2F.
What is the InChIKey of 14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione?
The InChIKey is WNPXFZCFILAKKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H35FN2O5S/c1-24(2)20-32-27-16-18-31(36)33(22-27)38(3,44(41,42)29-12-8-5-9-13-29)34(39)19-17-26-15-14-25(21-30(26)35(40)37-32)23-43-28-10-6-4-7-11-28/h4-16,18,21-22,24,32H,17,19-20,23H2,1-3H3/p+1.
What are the key properties of 14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione?
14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione has a molecular weight of 615.75 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(benzenesulfonyl)-16-fluoro-14-methyl-2-(2-methylpropyl)-7-(phenoxymethyl)-3-aza-14-azoniatricyclo[13.3.1.05,10]nonadeca-1(19),5(10),6,8,15,17-hexaene-4,13-dione is sourced from PubChem (CID 142213898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).