CID 11006118

C28H29FeNO5S+2 — CID 11006118

IUPAC—
SMILESCOc1ccccc1[C@@H](OC(C)=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C23H24NO5S.C5H5.Fe/c1-16-12-14-19(15-13-16)30(26,27)24-22(18-8-4-5-9-18)23(29-17(2)25)20-10-6-7-11-21(20)28-3;1-2-4-5-3-1;/h4-15,22-24H,1-3H3;1-5H;/q;;+2/t22-,23+;;/m0../s1
InChIKeyLWIAWXWWHOYGLT-GIQPFHSMSA-N
MW547.45 g/mol
LogP4.38
Rot. Bonds8

About CID 11006118

CID 11006118 (PubChem CID 11006118) has the molecular formula C28H29FeNO5S+2 and a molecular weight of 547.45 g/mol.

Molecular Properties

Compound NameCID 11006118
PubChem CID11006118
Molecular FormulaC28H29FeNO5S+2
Molecular Weight547.45 g/mol
Exact Mass547.11
IUPAC Name—
SMILESCOc1ccccc1[C@@H](OC(C)=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C23H24NO5S.C5H5.Fe/c1-16-12-14-19(15-13-16)30(26,27)24-22(18-8-4-5-9-18)23(29-17(2)25)20-10-6-7-11-21(20)28-3;1-2-4-5-3-1;/h4-15,22-24H,1-3H3;1-5H;/q;;+2/t22-,23+;;/m0../s1
InChIKeyLWIAWXWWHOYGLT-GIQPFHSMSA-N
XLogP4.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-[(4-chlorophenyl)-(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
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N-[[dimethyl(phenyl)silyl]-(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
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N-[(1R)-1-(2-methoxyphenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
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CID 10928938
CID 10928938
(2-methoxyphenyl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 110670993
N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
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ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of CID 11006118?
The IUPAC name of CID 11006118 (CID 11006118) is not available.
What is the SMILES notation for CID 11006118?
The canonical SMILES for CID 11006118 is COc1ccccc1[C@@H](OC(C)=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11006118?
The InChIKey is LWIAWXWWHOYGLT-GIQPFHSMSA-N. The full InChI is InChI=1S/C23H24NO5S.C5H5.Fe/c1-16-12-14-19(15-13-16)30(26,27)24-22(18-8-4-5-9-18)23(29-17(2)25)20-10-6-7-11-21(20)28-3;1-2-4-5-3-1;/h4-15,22-24H,1-3H3;1-5H;/q;;+2/t22-,23+;;/m0../s1.
What are the key properties of CID 11006118?
CID 11006118 has a molecular weight of 547.45 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11006118 is sourced from PubChem (CID 11006118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).