CID 174079116

C19H21B4N3O4S — CID 174079116

IUPAC—
SMILES[B]C1([B])Oc2cc(C)c(C3CCN(S(=O)(=O)c4cnc(C)n4C)CC3)cc2OC1([B])[B]
InChIInChI=1S/C19H21B4N3O4S/c1-11-8-15-16(30-19(22,23)18(20,21)29-15)9-14(11)13-4-6-26(7-5-13)31(27,28)17-10-24-12(2)25(17)3/h8-10,13H,4-7H2,1-3H3
InChIKeyXTYPFGZQPNPHDU-UHFFFAOYSA-N
MW430.71 g/mol
LogP0.36
Rot. Bonds3

About CID 174079116

CID 174079116 (PubChem CID 174079116) has the molecular formula C19H21B4N3O4S and a molecular weight of 430.71 g/mol.

Molecular Properties

Compound NameCID 174079116
PubChem CID174079116
Molecular FormulaC19H21B4N3O4S
Molecular Weight430.71 g/mol
Exact Mass431.16
IUPAC Name—
SMILES[B]C1([B])Oc2cc(C)c(C3CCN(S(=O)(=O)c4cnc(C)n4C)CC3)cc2OC1([B])[B]
InChIInChI=1S/C19H21B4N3O4S/c1-11-8-15-16(30-19(22,23)18(20,21)29-15)9-14(11)13-4-6-26(7-5-13)31(27,28)17-10-24-12(2)25(17)3/h8-10,13H,4-7H2,1-3H3
InChIKeyXTYPFGZQPNPHDU-UHFFFAOYSA-N
XLogP0.36
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.71
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 174079116 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 174079116?
The IUPAC name of CID 174079116 (CID 174079116) is not available.
What is the SMILES notation for CID 174079116?
The canonical SMILES for CID 174079116 is [B]C1([B])Oc2cc(C)c(C3CCN(S(=O)(=O)c4cnc(C)n4C)CC3)cc2OC1([B])[B].
What is the InChIKey of CID 174079116?
The InChIKey is XTYPFGZQPNPHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21B4N3O4S/c1-11-8-15-16(30-19(22,23)18(20,21)29-15)9-14(11)13-4-6-26(7-5-13)31(27,28)17-10-24-12(2)25(17)3/h8-10,13H,4-7H2,1-3H3.
What are the key properties of CID 174079116?
CID 174079116 has a molecular weight of 430.71 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174079116 is sourced from PubChem (CID 174079116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).