CID 163850248

C12H12BFN4O3S — CID 163850248

IUPAC—
SMILES[B]c1cnc(Nc2ccc(S(=O)(=O)F)cc2)nc1NCCO
InChIInChI=1S/C12H12BFN4O3S/c13-10-7-16-12(18-11(10)15-5-6-19)17-8-1-3-9(4-2-8)22(14,20)21/h1-4,7,19H,5-6H2,(H2,15,16,17,18)
InChIKeyILVNCDVKOKNXAX-UHFFFAOYSA-N
MW322.13 g/mol
LogP0.08
Rot. Bonds6

About CID 163850248

CID 163850248 (PubChem CID 163850248) has the molecular formula C12H12BFN4O3S and a molecular weight of 322.13 g/mol.

Molecular Properties

Compound NameCID 163850248
PubChem CID163850248
Molecular FormulaC12H12BFN4O3S
Molecular Weight322.13 g/mol
Exact Mass322.07
IUPAC Name—
SMILES[B]c1cnc(Nc2ccc(S(=O)(=O)F)cc2)nc1NCCO
InChIInChI=1S/C12H12BFN4O3S/c13-10-7-16-12(18-11(10)15-5-6-19)17-8-1-3-9(4-2-8)22(14,20)21/h1-4,7,19H,5-6H2,(H2,15,16,17,18)
InChIKeyILVNCDVKOKNXAX-UHFFFAOYSA-N
XLogP0.08
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 58891063
2-[[2-(4-aminoanilino)-5-bromopyrimidin-4-yl]amino]ethanol
CID 143697332
4-[(4-amino-5-cyanopyrimidin-2-yl)amino]benzenesulfonyl fluoride
CID 22393274
2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol
CID 143697315
5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441425
CID 89198479
CID 89198479
CID 89198507
CID 89198507
5-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 21080579
(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764083
4-[2-[[5-bromo-2-(4-methylsulfonylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 142898984
3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 142188400
5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride
CID 58891000

Frequently Asked Questions

What is the IUPAC name of CID 163850248?
The IUPAC name of CID 163850248 (CID 163850248) is not available.
What is the SMILES notation for CID 163850248?
The canonical SMILES for CID 163850248 is [B]c1cnc(Nc2ccc(S(=O)(=O)F)cc2)nc1NCCO.
What is the InChIKey of CID 163850248?
The InChIKey is ILVNCDVKOKNXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BFN4O3S/c13-10-7-16-12(18-11(10)15-5-6-19)17-8-1-3-9(4-2-8)22(14,20)21/h1-4,7,19H,5-6H2,(H2,15,16,17,18).
What are the key properties of CID 163850248?
CID 163850248 has a molecular weight of 322.13 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163850248 is sourced from PubChem (CID 163850248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).