6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline

C20H15N5O3S — CID 156683784

IUPAC6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline
SMILES[C-]#[N+]Cc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(-n3cncn3)c2c1
InChIInChI=1S/C20H15N5O3S/c1-21-10-14-3-8-18-17(9-14)20(25-13-22-12-24-25)19(11-23-18)29(26,27)16-6-4-15(28-2)5-7-16/h3-9,11-13H,10H2,2H3
InChIKeyKEXALFXDQCQPQX-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.08
Rot. Bonds5

About 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline

6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline (PubChem CID 156683784) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline.

Molecular Properties

Compound Name6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline
PubChem CID156683784
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC Name6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline
SMILES[C-]#[N+]Cc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(-n3cncn3)c2c1
InChIInChI=1S/C20H15N5O3S/c1-21-10-14-3-8-18-17(9-14)20(25-13-22-12-24-25)19(11-23-18)29(26,27)16-6-4-15(28-2)5-7-16/h3-9,11-13H,10H2,2H3
InChIKeyKEXALFXDQCQPQX-UHFFFAOYSA-N
XLogP3.08
TPSA91.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline
CID 156683762
6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
CID 7184120
6-methoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
CID 18559573
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)quinoline
CID 18559858
6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 18560312
6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline
CID 16807387
4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline
CID 22425090
3-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylpiperazin-1-yl)-6-methoxyquinoline
CID 16807335
6-methoxy-N-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 146080934
ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 28902423
4-[6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-yl]morpholine
CID 20882596
N-benzyl-3-(4-chlorophenyl)sulfonyl-6-methoxyquinolin-4-amine
CID 18560452

Frequently Asked Questions

What is the IUPAC name of 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline?
The IUPAC name of 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline (CID 156683784) is 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline.
What is the SMILES notation for 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline?
The canonical SMILES for 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline is [C-]#[N+]Cc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(-n3cncn3)c2c1.
What is the InChIKey of 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline?
The InChIKey is KEXALFXDQCQPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c1-21-10-14-3-8-18-17(9-14)20(25-13-22-12-24-25)19(11-23-18)29(26,27)16-6-4-15(28-2)5-7-16/h3-9,11-13H,10H2,2H3.
What are the key properties of 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline?
6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline has a molecular weight of 405.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(1,2,4-triazol-1-yl)quinoline is sourced from PubChem (CID 156683784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).