CID 89028502

C21H29BN4O6S — CID 89028502

IUPAC—
SMILES[B]c1ccc2[nH]c(C(N)=O)c(S(=O)(=O)N3CCOC(C(=O)NCCCOCCCC)C3)c2c1
InChIInChI=1S/C21H29BN4O6S/c1-2-3-9-31-10-4-7-24-21(28)17-13-26(8-11-32-17)33(29,30)19-15-12-14(22)5-6-16(15)25-18(19)20(23)27/h5-6,12,17,25H,2-4,7-11,13H2,1H3,(H2,23,27)(H,24,28)
InChIKeyUGKGGXKOBXIQMF-UHFFFAOYSA-N
MW476.36 g/mol
LogP-0.23
Rot. Bonds11

About CID 89028502

CID 89028502 (PubChem CID 89028502) has the molecular formula C21H29BN4O6S and a molecular weight of 476.36 g/mol.

Molecular Properties

Compound NameCID 89028502
PubChem CID89028502
Molecular FormulaC21H29BN4O6S
Molecular Weight476.36 g/mol
Exact Mass476.19
IUPAC Name—
SMILES[B]c1ccc2[nH]c(C(N)=O)c(S(=O)(=O)N3CCOC(C(=O)NCCCOCCCC)C3)c2c1
InChIInChI=1S/C21H29BN4O6S/c1-2-3-9-31-10-4-7-24-21(28)17-13-26(8-11-32-17)33(29,30)19-15-12-14(22)5-6-16(15)25-18(19)20(23)27/h5-6,12,17,25H,2-4,7-11,13H2,1H3,(H2,23,27)(H,24,28)
InChIKeyUGKGGXKOBXIQMF-UHFFFAOYSA-N
XLogP-0.23
TPSA143.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89028502?
The IUPAC name of CID 89028502 (CID 89028502) is not available.
What is the SMILES notation for CID 89028502?
The canonical SMILES for CID 89028502 is [B]c1ccc2[nH]c(C(N)=O)c(S(=O)(=O)N3CCOC(C(=O)NCCCOCCCC)C3)c2c1.
What is the InChIKey of CID 89028502?
The InChIKey is UGKGGXKOBXIQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN4O6S/c1-2-3-9-31-10-4-7-24-21(28)17-13-26(8-11-32-17)33(29,30)19-15-12-14(22)5-6-16(15)25-18(19)20(23)27/h5-6,12,17,25H,2-4,7-11,13H2,1H3,(H2,23,27)(H,24,28).
What are the key properties of CID 89028502?
CID 89028502 has a molecular weight of 476.36 g/mol, XLogP of -0.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89028502 is sourced from PubChem (CID 89028502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).