CID 11354333

C29H28BrFe2NO3S+4 — CID 11354333

IUPAC—
SMILESCc1ccc(S(=O)(=O)N[C@H]([C]2[CH][CH][CH][C]2Br)[C@@H](O)[C]2[CH][CH][CH][CH]2)cc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C19H18BrNO3S.2C5H5.2Fe/c1-13-9-11-15(12-10-13)25(23,24)21-18(16-7-4-8-17(16)20)19(22)14-5-2-3-6-14;2*1-2-4-5-3-1;;/h2-12,18-19,21-22H,1H3;2*1-5H;;/q;;;2*+2/t18-,19+;;;;/m1..../s1
InChIKeyNCGWREXHOHITQZ-DNSLGMQDSA-N
MW662.21 g/mol
LogP4.57
Rot. Bonds6

About CID 11354333

CID 11354333 (PubChem CID 11354333) has the molecular formula C29H28BrFe2NO3S+4 and a molecular weight of 662.21 g/mol.

Molecular Properties

Compound NameCID 11354333
PubChem CID11354333
Molecular FormulaC29H28BrFe2NO3S+4
Molecular Weight662.21 g/mol
Exact Mass660.97
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)N[C@H]([C]2[CH][CH][CH][C]2Br)[C@@H](O)[C]2[CH][CH][CH][CH]2)cc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C19H18BrNO3S.2C5H5.2Fe/c1-13-9-11-15(12-10-13)25(23,24)21-18(16-7-4-8-17(16)20)19(22)14-5-2-3-6-14;2*1-2-4-5-3-1;;/h2-12,18-19,21-22H,1H3;2*1-5H;;/q;;;2*+2/t18-,19+;;;;/m1..../s1
InChIKeyNCGWREXHOHITQZ-DNSLGMQDSA-N
XLogP4.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.21
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 11354333 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10928938
CID 10928938
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
CID 11006118
CID 11006118
CID 11124300
CID 11124300
CID 15946824
CID 15946824
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
N-[1-(2-bromophenyl)-2-hydroxyethyl]-4-methylbenzenesulfonamide
CID 171590028
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide
CID 101151352
N-[2-(4-bromophenyl)-1-hydroxyethyl]-4-methylbenzenesulfonamide
CID 102530107

Frequently Asked Questions

What is the IUPAC name of CID 11354333?
The IUPAC name of CID 11354333 (CID 11354333) is not available.
What is the SMILES notation for CID 11354333?
The canonical SMILES for CID 11354333 is Cc1ccc(S(=O)(=O)N[C@H]([C]2[CH][CH][CH][C]2Br)[C@@H](O)[C]2[CH][CH][CH][CH]2)cc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2].
What is the InChIKey of CID 11354333?
The InChIKey is NCGWREXHOHITQZ-DNSLGMQDSA-N. The full InChI is InChI=1S/C19H18BrNO3S.2C5H5.2Fe/c1-13-9-11-15(12-10-13)25(23,24)21-18(16-7-4-8-17(16)20)19(22)14-5-2-3-6-14;2*1-2-4-5-3-1;;/h2-12,18-19,21-22H,1H3;2*1-5H;;/q;;;2*+2/t18-,19+;;;;/m1..../s1.
What are the key properties of CID 11354333?
CID 11354333 has a molecular weight of 662.21 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11354333 is sourced from PubChem (CID 11354333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).