CID 21300613

C12H15BN2O3S — CID 21300613

IUPAC—
SMILES[B]c1ccc(N2CCCC(NS(C)(=O)=O)C2=O)cc1
InChIInChI=1S/C12H15BN2O3S/c1-19(17,18)14-11-3-2-8-15(12(11)16)10-6-4-9(13)5-7-10/h4-7,11,14H,2-3,8H2,1H3
InChIKeyQFXTWEVJDZCXAE-UHFFFAOYSA-N
MW278.14 g/mol
LogP-0.47
Rot. Bonds3

About CID 21300613

CID 21300613 (PubChem CID 21300613) has the molecular formula C12H15BN2O3S and a molecular weight of 278.14 g/mol.

Molecular Properties

Compound NameCID 21300613
PubChem CID21300613
Molecular FormulaC12H15BN2O3S
Molecular Weight278.14 g/mol
Exact Mass278.09
IUPAC Name—
SMILES[B]c1ccc(N2CCCC(NS(C)(=O)=O)C2=O)cc1
InChIInChI=1S/C12H15BN2O3S/c1-19(17,18)14-11-3-2-8-15(12(11)16)10-6-4-9(13)5-7-10/h4-7,11,14H,2-3,8H2,1H3
InChIKeyQFXTWEVJDZCXAE-UHFFFAOYSA-N
XLogP-0.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 21300613?
The IUPAC name of CID 21300613 (CID 21300613) is not available.
What is the SMILES notation for CID 21300613?
The canonical SMILES for CID 21300613 is [B]c1ccc(N2CCCC(NS(C)(=O)=O)C2=O)cc1.
What is the InChIKey of CID 21300613?
The InChIKey is QFXTWEVJDZCXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O3S/c1-19(17,18)14-11-3-2-8-15(12(11)16)10-6-4-9(13)5-7-10/h4-7,11,14H,2-3,8H2,1H3.
What are the key properties of CID 21300613?
CID 21300613 has a molecular weight of 278.14 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21300613 is sourced from PubChem (CID 21300613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).