CID 174102059

C22H22B3ClN2O4S — CID 174102059

IUPAC—
SMILES[B]C([B])([B])N1C(=O)C2(CCN(CCOc3ccc(S(C)(=O)=O)cc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C22H22B3ClN2O4S/c1-33(30,31)17-5-3-16(4-6-17)32-13-12-27-10-8-21(9-11-27)18-14-15(26)2-7-19(18)28(20(21)29)22(23,24)25/h2-7,14H,8-13H2,1H3
InChIKeyLVTLOMHZIFZPQC-UHFFFAOYSA-N
MW478.38 g/mol
LogP1.62
Rot. Bonds6

About CID 174102059

CID 174102059 (PubChem CID 174102059) has the molecular formula C22H22B3ClN2O4S and a molecular weight of 478.38 g/mol.

Molecular Properties

Compound NameCID 174102059
PubChem CID174102059
Molecular FormulaC22H22B3ClN2O4S
Molecular Weight478.38 g/mol
Exact Mass478.13
IUPAC Name—
SMILES[B]C([B])([B])N1C(=O)C2(CCN(CCOc3ccc(S(C)(=O)=O)cc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C22H22B3ClN2O4S/c1-33(30,31)17-5-3-16(4-6-17)32-13-12-27-10-8-21(9-11-27)18-14-15(26)2-7-19(18)28(20(21)29)22(23,24)25/h2-7,14H,8-13H2,1H3
InChIKeyLVTLOMHZIFZPQC-UHFFFAOYSA-N
XLogP1.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 174102059 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 174102059?
The IUPAC name of CID 174102059 (CID 174102059) is not available.
What is the SMILES notation for CID 174102059?
The canonical SMILES for CID 174102059 is [B]C([B])([B])N1C(=O)C2(CCN(CCOc3ccc(S(C)(=O)=O)cc3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of CID 174102059?
The InChIKey is LVTLOMHZIFZPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22B3ClN2O4S/c1-33(30,31)17-5-3-16(4-6-17)32-13-12-27-10-8-21(9-11-27)18-14-15(26)2-7-19(18)28(20(21)29)22(23,24)25/h2-7,14H,8-13H2,1H3.
What are the key properties of CID 174102059?
CID 174102059 has a molecular weight of 478.38 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174102059 is sourced from PubChem (CID 174102059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).