CID 89055645

C20H19BClN5O2S2 — CID 89055645

IUPAC—
SMILES[B]c1cnn2c(NCCCN(C)S(=O)(=O)c3cccs3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C20H19BClN5O2S2/c1-26(31(28,29)19-8-4-11-30-19)10-5-9-23-18-12-17(14-6-2-3-7-16(14)22)25-20-15(21)13-24-27(18)20/h2-4,6-8,11-13,23H,5,9-10H2,1H3
InChIKeyJRGHAGDDLBDVSS-UHFFFAOYSA-N
MW471.80 g/mol
LogP3.03
Rot. Bonds8

About CID 89055645

CID 89055645 (PubChem CID 89055645) has the molecular formula C20H19BClN5O2S2 and a molecular weight of 471.80 g/mol.

Molecular Properties

Compound NameCID 89055645
PubChem CID89055645
Molecular FormulaC20H19BClN5O2S2
Molecular Weight471.80 g/mol
Exact Mass471.08
IUPAC Name—
SMILES[B]c1cnn2c(NCCCN(C)S(=O)(=O)c3cccs3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C20H19BClN5O2S2/c1-26(31(28,29)19-8-4-11-30-19)10-5-9-23-18-12-17(14-6-2-3-7-16(14)22)25-20-15(21)13-24-27(18)20/h2-4,6-8,11-13,23H,5,9-10H2,1H3
InChIKeyJRGHAGDDLBDVSS-UHFFFAOYSA-N
XLogP3.03
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.80
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 89055654
CID 89055654
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide
CID 21067787
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2,3-dichloro-N-methylbenzenesulfonamide
CID 21067765
CID 89055268
CID 89055268
4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide
CID 21066368
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-fluoro-N-methylbenzenesulfonamide
CID 21067795
CID 89055813
CID 89055813
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide
CID 21067842
CID 89055460
CID 89055460
CID 89055430
CID 89055430
CID 88986614
CID 88986614
CID 89055853
CID 89055853

Frequently Asked Questions

What is the IUPAC name of CID 89055645?
The IUPAC name of CID 89055645 (CID 89055645) is not available.
What is the SMILES notation for CID 89055645?
The canonical SMILES for CID 89055645 is [B]c1cnn2c(NCCCN(C)S(=O)(=O)c3cccs3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055645?
The InChIKey is JRGHAGDDLBDVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BClN5O2S2/c1-26(31(28,29)19-8-4-11-30-19)10-5-9-23-18-12-17(14-6-2-3-7-16(14)22)25-20-15(21)13-24-27(18)20/h2-4,6-8,11-13,23H,5,9-10H2,1H3.
What are the key properties of CID 89055645?
CID 89055645 has a molecular weight of 471.80 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055645 is sourced from PubChem (CID 89055645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).