CID 89055813

C17H19BClN5O2S — CID 89055813

IUPAC—
SMILES[B]c1cnn2c(NCCNS(=O)(=O)CCC)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C17H19BClN5O2S/c1-2-9-27(25,26)22-8-7-20-16-10-15(12-5-3-4-6-14(12)19)23-17-13(18)11-21-24(16)17/h3-6,10-11,20,22H,2,7-9H2,1H3
InChIKeyMNMLVFRUIWEMAB-UHFFFAOYSA-N
MW403.70 g/mol
LogP1.58
Rot. Bonds8

About CID 89055813

CID 89055813 (PubChem CID 89055813) has the molecular formula C17H19BClN5O2S and a molecular weight of 403.70 g/mol.

Molecular Properties

Compound NameCID 89055813
PubChem CID89055813
Molecular FormulaC17H19BClN5O2S
Molecular Weight403.70 g/mol
Exact Mass403.10
IUPAC Name—
SMILES[B]c1cnn2c(NCCNS(=O)(=O)CCC)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C17H19BClN5O2S/c1-2-9-27(25,26)22-8-7-20-16-10-15(12-5-3-4-6-14(12)19)23-17-13(18)11-21-24(16)17/h3-6,10-11,20,22H,2,7-9H2,1H3
InChIKeyMNMLVFRUIWEMAB-UHFFFAOYSA-N
XLogP1.58
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 51.58
H-Bond Donors ≤ 52
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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Related Compounds

CID 89055853
CID 89055853
CID 89055860
CID 89055860
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide
CID 21067986
CID 89365760
CID 89365760
CID 89055430
CID 89055430
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide
CID 21067735
CID 89055429
CID 89055429
CID 89297950
CID 89297950
CID 88986614
CID 88986614
CID 89055645
CID 89055645
2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide
CID 21065731
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 21067437

Frequently Asked Questions

What is the IUPAC name of CID 89055813?
The IUPAC name of CID 89055813 (CID 89055813) is not available.
What is the SMILES notation for CID 89055813?
The canonical SMILES for CID 89055813 is [B]c1cnn2c(NCCNS(=O)(=O)CCC)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055813?
The InChIKey is MNMLVFRUIWEMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BClN5O2S/c1-2-9-27(25,26)22-8-7-20-16-10-15(12-5-3-4-6-14(12)19)23-17-13(18)11-21-24(16)17/h3-6,10-11,20,22H,2,7-9H2,1H3.
What are the key properties of CID 89055813?
CID 89055813 has a molecular weight of 403.70 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055813 is sourced from PubChem (CID 89055813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).