CID 89367644

C20H23BN6O2S — CID 89367644

IUPAC—
SMILES[B]c1cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2cc1C
InChIInChI=1S/C20H23BN6O2S/c1-14-12-18-19(13-17(14)21)25-26-20(24-18)23-15-4-6-16(7-5-15)30(28,29)22-8-11-27-9-2-3-10-27/h4-7,12-13,22H,2-3,8-11H2,1H3,(H,23,24,26)
InChIKeyJOQZHVSGOGQWJL-UHFFFAOYSA-N
MW422.32 g/mol
LogP1.24
Rot. Bonds7

About CID 89367644

CID 89367644 (PubChem CID 89367644) has the molecular formula C20H23BN6O2S and a molecular weight of 422.32 g/mol.

Molecular Properties

Compound NameCID 89367644
PubChem CID89367644
Molecular FormulaC20H23BN6O2S
Molecular Weight422.32 g/mol
Exact Mass422.17
IUPAC Name—
SMILES[B]c1cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2cc1C
InChIInChI=1S/C20H23BN6O2S/c1-14-12-18-19(13-17(14)21)25-26-20(24-18)23-15-4-6-16(7-5-15)30(28,29)22-8-11-27-9-2-3-10-27/h4-7,12-13,22H,2-3,8-11H2,1H3,(H,23,24,26)
InChIKeyJOQZHVSGOGQWJL-UHFFFAOYSA-N
XLogP1.24
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59837804
4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 68981051
4-[[7-(5-cyano-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 11713440
4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59837749
4-(ethylamino)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 62641660
N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide
CID 24961821
3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 68980151
4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 121475846
4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59837678
4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 16662591
7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine
CID 11606475
3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 59837738

Frequently Asked Questions

What is the IUPAC name of CID 89367644?
The IUPAC name of CID 89367644 (CID 89367644) is not available.
What is the SMILES notation for CID 89367644?
The canonical SMILES for CID 89367644 is [B]c1cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2cc1C.
What is the InChIKey of CID 89367644?
The InChIKey is JOQZHVSGOGQWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN6O2S/c1-14-12-18-19(13-17(14)21)25-26-20(24-18)23-15-4-6-16(7-5-15)30(28,29)22-8-11-27-9-2-3-10-27/h4-7,12-13,22H,2-3,8-11H2,1H3,(H,23,24,26).
What are the key properties of CID 89367644?
CID 89367644 has a molecular weight of 422.32 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89367644 is sourced from PubChem (CID 89367644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).