[4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate

C30H22N2O5S2 — CID 92906381

IUPAC[4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc([C@H]3Sc4ccccc4NC4=C3C(=O)c3ccccc34)cc2)cc1
InChIInChI=1S/C30H22N2O5S2/c1-18(33)31-20-12-16-22(17-13-20)39(35,36)37-21-14-10-19(11-15-21)30-27-28(23-6-2-3-7-24(23)29(27)34)32-25-8-4-5-9-26(25)38-30/h2-17,30,32H,1H3,(H,31,33)/t30-/m1/s1
InChIKeyFEGYJKOGJSLQIM-SSEXGKCCSA-N
MW554.65 g/mol
LogP6.28
Rot. Bonds5

About [4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate

[4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 92906381) has the molecular formula C30H22N2O5S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is [4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID92906381
Molecular FormulaC30H22N2O5S2
Molecular Weight554.65 g/mol
Exact Mass554.10
IUPAC Name[4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc([C@H]3Sc4ccccc4NC4=C3C(=O)c3ccccc34)cc2)cc1
InChIInChI=1S/C30H22N2O5S2/c1-18(33)31-20-12-16-22(17-13-20)39(35,36)37-21-14-10-19(11-15-21)30-27-28(23-6-2-3-7-24(23)29(27)34)32-25-8-4-5-9-26(25)38-30/h2-17,30,32H,1H3,(H,31,33)/t30-/m1/s1
InChIKeyFEGYJKOGJSLQIM-SSEXGKCCSA-N
XLogP6.28
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate (CID 92906381) is [4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc([C@H]3Sc4ccccc4NC4=C3C(=O)c3ccccc34)cc2)cc1.
What is the InChIKey of [4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is FEGYJKOGJSLQIM-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H22N2O5S2/c1-18(33)31-20-12-16-22(17-13-20)39(35,36)37-21-14-10-19(11-15-21)30-27-28(23-6-2-3-7-24(23)29(27)34)32-25-8-4-5-9-26(25)38-30/h2-17,30,32H,1H3,(H,31,33)/t30-/m1/s1.
What are the key properties of [4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate?
[4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 554.65 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 92906381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).