1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine

C21H26N2O3S — CID 11632445

IUPAC1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine
SMILESCC1(C)CC(N2CCNCC2)c2ccc(S(=O)(=O)c3ccccc3)cc2O1
InChIInChI=1S/C21H26N2O3S/c1-21(2)15-19(23-12-10-22-11-13-23)18-9-8-17(14-20(18)26-21)27(24,25)16-6-4-3-5-7-16/h3-9,14,19,22H,10-13,15H2,1-2H3
InChIKeyZEYGWJWYFCBOEU-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.03
Rot. Bonds3

About 1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine

1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine (PubChem CID 11632445) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine.

Molecular Properties

Compound Name1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine
PubChem CID11632445
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine
SMILESCC1(C)CC(N2CCNCC2)c2ccc(S(=O)(=O)c3ccccc3)cc2O1
InChIInChI=1S/C21H26N2O3S/c1-21(2)15-19(23-12-10-22-11-13-23)18-9-8-17(14-20(18)26-21)27(24,25)16-6-4-3-5-7-16/h3-9,14,19,22H,10-13,15H2,1-2H3
InChIKeyZEYGWJWYFCBOEU-UHFFFAOYSA-N
XLogP3.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine?
The IUPAC name of 1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine (CID 11632445) is 1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine.
What is the SMILES notation for 1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine?
The canonical SMILES for 1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine is CC1(C)CC(N2CCNCC2)c2ccc(S(=O)(=O)c3ccccc3)cc2O1.
What is the InChIKey of 1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine?
The InChIKey is ZEYGWJWYFCBOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-21(2)15-19(23-12-10-22-11-13-23)18-9-8-17(14-20(18)26-21)27(24,25)16-6-4-3-5-7-16/h3-9,14,19,22H,10-13,15H2,1-2H3.
What are the key properties of 1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine?
1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine has a molecular weight of 386.52 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine is sourced from PubChem (CID 11632445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).