CID 58787203

C12H22BN3O3S — CID 58787203

IUPAC—
SMILES[B]N1CCC(N2CCC(N(C)S(=O)(=O)CC)C2=O)CC1
InChIInChI=1S/C12H22BN3O3S/c1-3-20(18,19)14(2)11-6-9-16(12(11)17)10-4-7-15(13)8-5-10/h10-11H,3-9H2,1-2H3
InChIKeyHSPPMRWTCYESTI-UHFFFAOYSA-N
MW299.21 g/mol
LogP-0.58
Rot. Bonds4

About CID 58787203

CID 58787203 (PubChem CID 58787203) has the molecular formula C12H22BN3O3S and a molecular weight of 299.21 g/mol.

Molecular Properties

Compound NameCID 58787203
PubChem CID58787203
Molecular FormulaC12H22BN3O3S
Molecular Weight299.21 g/mol
Exact Mass299.15
IUPAC Name—
SMILES[B]N1CCC(N2CCC(N(C)S(=O)(=O)CC)C2=O)CC1
InChIInChI=1S/C12H22BN3O3S/c1-3-20(18,19)14(2)11-6-9-16(12(11)17)10-4-7-15(13)8-5-10/h10-11H,3-9H2,1-2H3
InChIKeyHSPPMRWTCYESTI-UHFFFAOYSA-N
XLogP-0.58
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
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 58787203?
The IUPAC name of CID 58787203 (CID 58787203) is not available.
What is the SMILES notation for CID 58787203?
The canonical SMILES for CID 58787203 is [B]N1CCC(N2CCC(N(C)S(=O)(=O)CC)C2=O)CC1.
What is the InChIKey of CID 58787203?
The InChIKey is HSPPMRWTCYESTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BN3O3S/c1-3-20(18,19)14(2)11-6-9-16(12(11)17)10-4-7-15(13)8-5-10/h10-11H,3-9H2,1-2H3.
What are the key properties of CID 58787203?
CID 58787203 has a molecular weight of 299.21 g/mol, XLogP of -0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58787203 is sourced from PubChem (CID 58787203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).