CID 170964582

C17H12B3ClN6O3S — CID 170964582

IUPAC—
SMILES[B]C([B])([B])Oc1ccc2cnn(C)c2c1NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)nc1
InChIInChI=1S/C17H12B3ClN6O3S/c1-26-16-10(6-23-26)2-4-13(30-17(18,19)20)15(16)25-31(28,29)12-3-5-14(22-8-12)27-9-11(21)7-24-27/h2-9,25H,1H3
InChIKeyNGHJQLCZIWOOKG-UHFFFAOYSA-N
MW448.28 g/mol
LogP1.10
Rot. Bonds6

About CID 170964582

CID 170964582 (PubChem CID 170964582) has the molecular formula C17H12B3ClN6O3S and a molecular weight of 448.28 g/mol.

Molecular Properties

Compound NameCID 170964582
PubChem CID170964582
Molecular FormulaC17H12B3ClN6O3S
Molecular Weight448.28 g/mol
Exact Mass448.07
IUPAC Name—
SMILES[B]C([B])([B])Oc1ccc2cnn(C)c2c1NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)nc1
InChIInChI=1S/C17H12B3ClN6O3S/c1-26-16-10(6-23-26)2-4-13(30-17(18,19)20)15(16)25-31(28,29)12-3-5-14(22-8-12)27-9-11(21)7-24-27/h2-9,25H,1H3
InChIKeyNGHJQLCZIWOOKG-UHFFFAOYSA-N
XLogP1.10
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chloropyrazol-1-yl)-N-(6-methoxy-1-methylindazol-7-yl)pyridine-3-sulfonamide
CID 170965058
6-[4-(1-hydroxyethyl)pyrazol-1-yl]-N-(6-methoxy-1-methylindazol-7-yl)pyridine-3-sulfonamide
CID 170964825
N-(1,6-dimethylindazol-7-yl)-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonamide
CID 170965119
6-(hydrazinecarbonyl)-N-(6-methoxy-1-methylindazol-7-yl)pyridine-3-sulfonamide;sulfane
CID 170964840
methyl 6-[4-[(6-methoxy-1-methylindazol-7-yl)sulfamoyl]pyrazol-1-yl]-4-methylpyridine-3-carboxylate
CID 170969296
N-(1,5-dimethylindazol-7-yl)-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonamide
CID 171463665
N-(6-chloro-1-methylindazol-7-yl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-sulfonamide
CID 170969003
N-(6-methoxy-2-methylindazol-7-yl)-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonamide
CID 170964743
1-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-(6-methoxy-1-methylindazol-7-yl)pyrazole-4-sulfonamide
CID 170969092
N-(6-methoxy-1-methylindazol-7-yl)-1-(4-morpholin-4-yl-2-pyridinyl)pyrazole-4-sulfonamide
CID 175679485
N-(1-methylindazol-7-yl)-6-(3-methylpyrazol-1-yl)pyridine-3-sulfonamide
CID 170964951
1-[4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-N-(6-methoxy-1-methylindazol-7-yl)pyrazole-4-sulfonamide
CID 170969394

Frequently Asked Questions

What is the IUPAC name of CID 170964582?
The IUPAC name of CID 170964582 (CID 170964582) is not available.
What is the SMILES notation for CID 170964582?
The canonical SMILES for CID 170964582 is [B]C([B])([B])Oc1ccc2cnn(C)c2c1NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)nc1.
What is the InChIKey of CID 170964582?
The InChIKey is NGHJQLCZIWOOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12B3ClN6O3S/c1-26-16-10(6-23-26)2-4-13(30-17(18,19)20)15(16)25-31(28,29)12-3-5-14(22-8-12)27-9-11(21)7-24-27/h2-9,25H,1H3.
What are the key properties of CID 170964582?
CID 170964582 has a molecular weight of 448.28 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170964582 is sourced from PubChem (CID 170964582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).