7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine

C20H28N2O4S2 — CID 139794164

IUPAC7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine
SMILESCCCNc1c2c(nc3ccc(C(C)(S(C)(=O)=O)S(C)(=O)=O)cc13)CCCC2
InChIInChI=1S/C20H28N2O4S2/c1-5-12-21-19-15-8-6-7-9-17(15)22-18-11-10-14(13-16(18)19)20(2,27(3,23)24)28(4,25)26/h10-11,13H,5-9,12H2,1-4H3,(H,21,22)
InChIKeyWUMFBVHTBHGJHN-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.20
Rot. Bonds6

About 7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine

7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 139794164) has the molecular formula C20H28N2O4S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound Name7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID139794164
Molecular FormulaC20H28N2O4S2
Molecular Weight424.59 g/mol
Exact Mass424.15
IUPAC Name7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine
SMILESCCCNc1c2c(nc3ccc(C(C)(S(C)(=O)=O)S(C)(=O)=O)cc13)CCCC2
InChIInChI=1S/C20H28N2O4S2/c1-5-12-21-19-15-8-6-7-9-17(15)22-18-11-10-14(13-16(18)19)20(2,27(3,23)24)28(4,25)26/h10-11,13H,5-9,12H2,1-4H3,(H,21,22)
InChIKeyWUMFBVHTBHGJHN-UHFFFAOYSA-N
XLogP3.20
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of 7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine (CID 139794164) is 7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for 7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for 7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine is CCCNc1c2c(nc3ccc(C(C)(S(C)(=O)=O)S(C)(=O)=O)cc13)CCCC2.
What is the InChIKey of 7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is WUMFBVHTBHGJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S2/c1-5-12-21-19-15-8-6-7-9-17(15)22-18-11-10-14(13-16(18)19)20(2,27(3,23)24)28(4,25)26/h10-11,13H,5-9,12H2,1-4H3,(H,21,22).
What are the key properties of 7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine?
7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 424.59 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,1-bis(methylsulfonyl)ethyl]-N-propyl-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 139794164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).