CID 164970592

C13H10B2ClN3O2S- — CID 164970592

IUPAC—
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.[B][B-]
InChIInChI=1S/C13H10ClN3O2S.B2/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-2/h2-8H,1H3;/q;-1
InChIKeyQPTAJUDBZFISHE-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.87
Rot. Bonds2

About CID 164970592

CID 164970592 (PubChem CID 164970592) has the molecular formula C13H10B2ClN3O2S- and a molecular weight of 329.39 g/mol.

Molecular Properties

Compound NameCID 164970592
PubChem CID164970592
Molecular FormulaC13H10B2ClN3O2S-
Molecular Weight329.39 g/mol
Exact Mass329.04
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.[B][B-]
InChIInChI=1S/C13H10ClN3O2S.B2/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-2/h2-8H,1H3;/q;-1
InChIKeyQPTAJUDBZFISHE-UHFFFAOYSA-N
XLogP1.87
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-7-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolo[2,3-d]pyrimidine
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4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone
CID 58691725
N-methyl-N-(3-methylcyclobutyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;zinc
CID 139484459
N-[3-(iodomethyl)cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118868826
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
(3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 175380444
[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 86731132
4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 175407920
4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 175140553
2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylethanamine
CID 67216563
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607

Frequently Asked Questions

What is the IUPAC name of CID 164970592?
The IUPAC name of CID 164970592 (CID 164970592) is not available.
What is the SMILES notation for CID 164970592?
The canonical SMILES for CID 164970592 is Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.[B][B-].
What is the InChIKey of CID 164970592?
The InChIKey is QPTAJUDBZFISHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S.B2/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-2/h2-8H,1H3;/q;-1.
What are the key properties of CID 164970592?
CID 164970592 has a molecular weight of 329.39 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164970592 is sourced from PubChem (CID 164970592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).