benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

C27H21F3N4O3S2 — CID 11577772

IUPACbenzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCSc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2ccc3cccnc3c2)n1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C21H15F3N4S.C6H6O3S/c1-29-20-27-18(14-5-4-13-3-2-10-25-17(13)11-14)12-19(28-20)26-16-8-6-15(7-9-16)21(22,23)24;7-10(8,9)6-4-2-1-3-5-6/h2-12H,1H3,(H,26,27,28);1-5H,(H,7,8,9)
InChIKeyQNSSBGCEKODRPA-UHFFFAOYSA-N
MW570.62 g/mol
LogP7.11
Rot. Bonds5

About benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 11577772) has the molecular formula C27H21F3N4O3S2 and a molecular weight of 570.62 g/mol. Its IUPAC name is benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Namebenzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID11577772
Molecular FormulaC27H21F3N4O3S2
Molecular Weight570.62 g/mol
Exact Mass570.10
IUPAC Namebenzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCSc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2ccc3cccnc3c2)n1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C21H15F3N4S.C6H6O3S/c1-29-20-27-18(14-5-4-13-3-2-10-25-17(13)11-14)12-19(28-20)26-16-8-6-15(7-9-16)21(22,23)24;7-10(8,9)6-4-2-1-3-5-6/h2-12H,1H3,(H,26,27,28);1-5H,(H,7,8,9)
InChIKeyQNSSBGCEKODRPA-UHFFFAOYSA-N
XLogP7.11
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 11577772) is benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is CSc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2ccc3cccnc3c2)n1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is QNSSBGCEKODRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4S.C6H6O3S/c1-29-20-27-18(14-5-4-13-3-2-10-25-17(13)11-14)12-19(28-20)26-16-8-6-15(7-9-16)21(22,23)24;7-10(8,9)6-4-2-1-3-5-6/h2-12H,1H3,(H,26,27,28);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 570.62 g/mol, XLogP of 7.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2-methylsulfanyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 11577772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).