3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine

C24H23NO5S — CID 18987725

IUPAC3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine
SMILESCOC(OC)C1(C)C=C(c2cccnc2)c2cc(S(=O)(=O)c3ccccc3)ccc2O1
InChIInChI=1S/C24H23NO5S/c1-24(23(28-2)29-3)15-21(17-8-7-13-25-16-17)20-14-19(11-12-22(20)30-24)31(26,27)18-9-5-4-6-10-18/h4-16,23H,1-3H3
InChIKeyFCHCAINFVUYMQT-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.12
Rot. Bonds6

About 3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine

3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine (PubChem CID 18987725) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine.

Molecular Properties

Compound Name3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine
PubChem CID18987725
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine
SMILESCOC(OC)C1(C)C=C(c2cccnc2)c2cc(S(=O)(=O)c3ccccc3)ccc2O1
InChIInChI=1S/C24H23NO5S/c1-24(23(28-2)29-3)15-21(17-8-7-13-25-16-17)20-14-19(11-12-22(20)30-24)31(26,27)18-9-5-4-6-10-18/h4-16,23H,1-3H3
InChIKeyFCHCAINFVUYMQT-UHFFFAOYSA-N
XLogP4.12
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(Z)-6-{2-[1-(4-Methanesulfonyl-phenoxy)-1-methyl-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid
CID 44374698
4-Methoxy-benzenesulfonic acid 2-((E)-2-pyridin-4-yl-vinyl)-phenyl ester
CID 10021873
(Z)-6-{2-[1-Methyl-1-(4-methylsulfanyl-phenoxy)-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid
CID 44374505
(Z)-6-{2-[1-(2-Methanesulfonyl-phenoxy)-1-methyl-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid
CID 44374535
4-[[4-[4-(4-Pyridylmethoxy)phenyl]sulfonylphenoxy]methyl]pyridine
CID 6481346
7-Fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione
CID 18324897
6-Fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione
CID 18324939
2-(2-Methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
CID 18797558
3-[2,2-Dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]pyridine
CID 23195775
4-[2,2-Dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine
CID 23195777
3-[2,2-Dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine
CID 23195784
3-[2,2-Dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine
CID 23195786

Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine?
The IUPAC name of 3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine (CID 18987725) is 3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine.
What is the SMILES notation for 3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine?
The canonical SMILES for 3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine is COC(OC)C1(C)C=C(c2cccnc2)c2cc(S(=O)(=O)c3ccccc3)ccc2O1.
What is the InChIKey of 3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine?
The InChIKey is FCHCAINFVUYMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-24(23(28-2)29-3)15-21(17-8-7-13-25-16-17)20-14-19(11-12-22(20)30-24)31(26,27)18-9-5-4-6-10-18/h4-16,23H,1-3H3.
What are the key properties of 3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine?
3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine has a molecular weight of 437.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine is sourced from PubChem (CID 18987725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).