3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole

C21H22N2O4S — CID 2821137

IUPAC3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole
SMILESCOc1ccc(S(=O)(=O)n2ccc(-c3ccc4c(c3)CCC(C)(C)O4)n2)cc1
InChIInChI=1S/C21H22N2O4S/c1-21(2)12-10-16-14-15(4-9-20(16)27-21)19-11-13-23(22-19)28(24,25)18-7-5-17(26-3)6-8-18/h4-9,11,13-14H,10,12H2,1-3H3
InChIKeyDYLGOXQLIURIPQ-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.90
Rot. Bonds4

About 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole

3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole (PubChem CID 2821137) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole
PubChem CID2821137
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole
SMILESCOc1ccc(S(=O)(=O)n2ccc(-c3ccc4c(c3)CCC(C)(C)O4)n2)cc1
InChIInChI=1S/C21H22N2O4S/c1-21(2)12-10-16-14-15(4-9-20(16)27-21)19-11-13-23(22-19)28(24,25)18-7-5-17(26-3)6-8-18/h4-9,11,13-14H,10,12H2,1-3H3
InChIKeyDYLGOXQLIURIPQ-UHFFFAOYSA-N
XLogP3.90
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole?
The IUPAC name of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole (CID 2821137) is 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole.
What is the SMILES notation for 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole?
The canonical SMILES for 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole is COc1ccc(S(=O)(=O)n2ccc(-c3ccc4c(c3)CCC(C)(C)O4)n2)cc1.
What is the InChIKey of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole?
The InChIKey is DYLGOXQLIURIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-21(2)12-10-16-14-15(4-9-20(16)27-21)19-11-13-23(22-19)28(24,25)18-7-5-17(26-3)6-8-18/h4-9,11,13-14H,10,12H2,1-3H3.
What are the key properties of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole?
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole has a molecular weight of 398.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(4-methoxyphenyl)sulfonylpyrazole is sourced from PubChem (CID 2821137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).