CID 89075726

C21H22BN3O4S — CID 89075726

IUPAC—
SMILES[B]c1ccc(C(=O)NC2CC(=O)N(c3ccc(C(=O)N4CCOCC4)c(C)c3)C2)s1
InChIInChI=1S/C21H22BN3O4S/c1-13-10-15(2-3-16(13)21(28)24-6-8-29-9-7-24)25-12-14(11-19(25)26)23-20(27)17-4-5-18(22)30-17/h2-5,10,14H,6-9,11-12H2,1H3,(H,23,27)
InChIKeyCXVPVPYTQQOJBY-UHFFFAOYSA-N
MW423.30 g/mol
LogP0.86
Rot. Bonds4

About CID 89075726

CID 89075726 (PubChem CID 89075726) has the molecular formula C21H22BN3O4S and a molecular weight of 423.30 g/mol.

Molecular Properties

Compound NameCID 89075726
PubChem CID89075726
Molecular FormulaC21H22BN3O4S
Molecular Weight423.30 g/mol
Exact Mass423.14
IUPAC Name—
SMILES[B]c1ccc(C(=O)NC2CC(=O)N(c3ccc(C(=O)N4CCOCC4)c(C)c3)C2)s1
InChIInChI=1S/C21H22BN3O4S/c1-13-10-15(2-3-16(13)21(28)24-6-8-29-9-7-24)25-12-14(11-19(25)26)23-20(27)17-4-5-18(22)30-17/h2-5,10,14H,6-9,11-12H2,1H3,(H,23,27)
InChIKeyCXVPVPYTQQOJBY-UHFFFAOYSA-N
XLogP0.86
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 89075726?
The IUPAC name of CID 89075726 (CID 89075726) is not available.
What is the SMILES notation for CID 89075726?
The canonical SMILES for CID 89075726 is [B]c1ccc(C(=O)NC2CC(=O)N(c3ccc(C(=O)N4CCOCC4)c(C)c3)C2)s1.
What is the InChIKey of CID 89075726?
The InChIKey is CXVPVPYTQQOJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BN3O4S/c1-13-10-15(2-3-16(13)21(28)24-6-8-29-9-7-24)25-12-14(11-19(25)26)23-20(27)17-4-5-18(22)30-17/h2-5,10,14H,6-9,11-12H2,1H3,(H,23,27).
What are the key properties of CID 89075726?
CID 89075726 has a molecular weight of 423.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89075726 is sourced from PubChem (CID 89075726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).