CID 153394242

C21H21B2ClN4O4S — CID 153394242

IUPAC—
SMILES[B]C([B])(Nc1cc(-c2cccn(CCC(=O)O)c2=O)nn1C(=O)C(C)(C)C)c1ccc(Cl)s1
InChIInChI=1S/C21H21B2ClN4O4S/c1-20(2,3)19(32)28-16(25-21(22,23)14-6-7-15(24)33-14)11-13(26-28)12-5-4-9-27(18(12)31)10-8-17(29)30/h4-7,9,11,25H,8,10H2,1-3H3,(H,29,30)
InChIKeyNJEDOFPBXPLEEU-UHFFFAOYSA-N
MW482.57 g/mol
LogP3.15
Rot. Bonds7

About CID 153394242

CID 153394242 (PubChem CID 153394242) has the molecular formula C21H21B2ClN4O4S and a molecular weight of 482.57 g/mol.

Molecular Properties

Compound NameCID 153394242
PubChem CID153394242
Molecular FormulaC21H21B2ClN4O4S
Molecular Weight482.57 g/mol
Exact Mass482.12
IUPAC Name—
SMILES[B]C([B])(Nc1cc(-c2cccn(CCC(=O)O)c2=O)nn1C(=O)C(C)(C)C)c1ccc(Cl)s1
InChIInChI=1S/C21H21B2ClN4O4S/c1-20(2,3)19(32)28-16(25-21(22,23)14-6-7-15(24)33-14)11-13(26-28)12-5-4-9-27(18(12)31)10-8-17(29)30/h4-7,9,11,25H,8,10H2,1-3H3,(H,29,30)
InChIKeyNJEDOFPBXPLEEU-UHFFFAOYSA-N
XLogP3.15
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153394242?
The IUPAC name of CID 153394242 (CID 153394242) is not available.
What is the SMILES notation for CID 153394242?
The canonical SMILES for CID 153394242 is [B]C([B])(Nc1cc(-c2cccn(CCC(=O)O)c2=O)nn1C(=O)C(C)(C)C)c1ccc(Cl)s1.
What is the InChIKey of CID 153394242?
The InChIKey is NJEDOFPBXPLEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21B2ClN4O4S/c1-20(2,3)19(32)28-16(25-21(22,23)14-6-7-15(24)33-14)11-13(26-28)12-5-4-9-27(18(12)31)10-8-17(29)30/h4-7,9,11,25H,8,10H2,1-3H3,(H,29,30).
What are the key properties of CID 153394242?
CID 153394242 has a molecular weight of 482.57 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153394242 is sourced from PubChem (CID 153394242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).