CID 134791660

C24H22N2O6S2 — CID 134791660

IUPAC—
SMILESO=C1c2ccccc2OCC2(CCN([S+](=O)([O-])c3ccccc3)C2)N1[S+](=O)([O-])c1ccccc1
InChIInChI=1S/C24H22N2O6S2/c27-23-21-13-7-8-14-22(21)32-18-24(26(23)34(30,31)20-11-5-2-6-12-20)15-16-25(17-24)33(28,29)19-9-3-1-4-10-19/h1-14H,15-18H2
InChIKeyKUEQMKIXWCUMGQ-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.17
Rot. Bonds4

About CID 134791660

CID 134791660 (PubChem CID 134791660) has the molecular formula C24H22N2O6S2 and a molecular weight of 498.58 g/mol.

Molecular Properties

Compound NameCID 134791660
PubChem CID134791660
Molecular FormulaC24H22N2O6S2
Molecular Weight498.58 g/mol
Exact Mass498.09
IUPAC Name—
SMILESO=C1c2ccccc2OCC2(CCN([S+](=O)([O-])c3ccccc3)C2)N1[S+](=O)([O-])c1ccccc1
InChIInChI=1S/C24H22N2O6S2/c27-23-21-13-7-8-14-22(21)32-18-24(26(23)34(30,31)20-11-5-2-6-12-20)15-16-25(17-24)33(28,29)19-9-3-1-4-10-19/h1-14H,15-18H2
InChIKeyKUEQMKIXWCUMGQ-UHFFFAOYSA-N
XLogP3.17
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 134788656
4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
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3,3-difluoro-2H-chromen-4-one
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1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134794243
3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 89314794
(3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one
CID 7037372
3-methyl-3-sulfanyl-2H-chromen-4-one
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(1,3-dioxoisoindol-2-yl)-methylcarbamic acid
CID 70639006

Frequently Asked Questions

What is the IUPAC name of CID 134791660?
The IUPAC name of CID 134791660 (CID 134791660) is not available.
What is the SMILES notation for CID 134791660?
The canonical SMILES for CID 134791660 is O=C1c2ccccc2OCC2(CCN([S+](=O)([O-])c3ccccc3)C2)N1[S+](=O)([O-])c1ccccc1.
What is the InChIKey of CID 134791660?
The InChIKey is KUEQMKIXWCUMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S2/c27-23-21-13-7-8-14-22(21)32-18-24(26(23)34(30,31)20-11-5-2-6-12-20)15-16-25(17-24)33(28,29)19-9-3-1-4-10-19/h1-14H,15-18H2.
What are the key properties of CID 134791660?
CID 134791660 has a molecular weight of 498.58 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791660 is sourced from PubChem (CID 134791660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).