CID 89402857

C21H25BN2O5S — CID 89402857

IUPAC—
SMILES[B]c1ccccc1S(=O)(=O)NC1(C(=O)NC2C3CC4CC2CC(C(=O)O)(C4)C3)CC1
InChIInChI=1S/C21H25BN2O5S/c22-15-3-1-2-4-16(15)30(28,29)24-21(5-6-21)18(25)23-17-13-7-12-8-14(17)11-20(9-12,10-13)19(26)27/h1-4,12-14,17,24H,5-11H2,(H,23,25)(H,26,27)
InChIKeyXCFZGKRKOKBBOK-UHFFFAOYSA-N
MW428.32 g/mol
LogP0.69
Rot. Bonds6

About CID 89402857

CID 89402857 (PubChem CID 89402857) has the molecular formula C21H25BN2O5S and a molecular weight of 428.32 g/mol.

Molecular Properties

Compound NameCID 89402857
PubChem CID89402857
Molecular FormulaC21H25BN2O5S
Molecular Weight428.32 g/mol
Exact Mass428.16
IUPAC Name—
SMILES[B]c1ccccc1S(=O)(=O)NC1(C(=O)NC2C3CC4CC2CC(C(=O)O)(C4)C3)CC1
InChIInChI=1S/C21H25BN2O5S/c22-15-3-1-2-4-16(15)30(28,29)24-21(5-6-21)18(25)23-17-13-7-12-8-14(17)11-20(9-12,10-13)19(26)27/h1-4,12-14,17,24H,5-11H2,(H,23,25)(H,26,27)
InChIKeyXCFZGKRKOKBBOK-UHFFFAOYSA-N
XLogP0.69
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 89402857?
The IUPAC name of CID 89402857 (CID 89402857) is not available.
What is the SMILES notation for CID 89402857?
The canonical SMILES for CID 89402857 is [B]c1ccccc1S(=O)(=O)NC1(C(=O)NC2C3CC4CC2CC(C(=O)O)(C4)C3)CC1.
What is the InChIKey of CID 89402857?
The InChIKey is XCFZGKRKOKBBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O5S/c22-15-3-1-2-4-16(15)30(28,29)24-21(5-6-21)18(25)23-17-13-7-12-8-14(17)11-20(9-12,10-13)19(26)27/h1-4,12-14,17,24H,5-11H2,(H,23,25)(H,26,27).
What are the key properties of CID 89402857?
CID 89402857 has a molecular weight of 428.32 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89402857 is sourced from PubChem (CID 89402857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).