8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine

C21H22N2O4S — CID 7184845

IUPAC8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine
SMILESCCN(CC)c1c(S(=O)(=O)c2ccccc2)cnc2cc3c(cc12)OCCO3
InChIInChI=1S/C21H22N2O4S/c1-3-23(4-2)21-16-12-18-19(27-11-10-26-18)13-17(16)22-14-20(21)28(24,25)15-8-6-5-7-9-15/h5-9,12-14H,3-4,10-11H2,1-2H3
InChIKeyKZPDMAZMPJQZPR-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.68
Rot. Bonds5

About 8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine

8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine (PubChem CID 7184845) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine.

Molecular Properties

Compound Name8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine
PubChem CID7184845
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine
SMILESCCN(CC)c1c(S(=O)(=O)c2ccccc2)cnc2cc3c(cc12)OCCO3
InChIInChI=1S/C21H22N2O4S/c1-3-23(4-2)21-16-12-18-19(27-11-10-26-18)13-17(16)22-14-20(21)28(24,25)15-8-6-5-7-9-15/h5-9,12-14H,3-4,10-11H2,1-2H3
InChIKeyKZPDMAZMPJQZPR-UHFFFAOYSA-N
XLogP3.68
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine?
The IUPAC name of 8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine (CID 7184845) is 8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine.
What is the SMILES notation for 8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine?
The canonical SMILES for 8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine is CCN(CC)c1c(S(=O)(=O)c2ccccc2)cnc2cc3c(cc12)OCCO3.
What is the InChIKey of 8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine?
The InChIKey is KZPDMAZMPJQZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-23(4-2)21-16-12-18-19(27-11-10-26-18)13-17(16)22-14-20(21)28(24,25)15-8-6-5-7-9-15/h5-9,12-14H,3-4,10-11H2,1-2H3.
What are the key properties of 8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine?
8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine has a molecular weight of 398.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine is sourced from PubChem (CID 7184845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).