2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione

C17H21NO4S — CID 14053079

IUPAC2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione
SMILESCCCN(CCC)C1=C(S(C)(=O)=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H21NO4S/c1-4-10-18(11-5-2)14-15(19)12-8-6-7-9-13(12)16(20)17(14)23(3,21)22/h6-9H,4-5,10-11H2,1-3H3
InChIKeyUFXPOZVPLUUGPW-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.44
Rot. Bonds6

About 2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione

2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione (PubChem CID 14053079) has the molecular formula C17H21NO4S and a molecular weight of 335.42 g/mol. Its IUPAC name is 2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione
PubChem CID14053079
Molecular FormulaC17H21NO4S
Molecular Weight335.42 g/mol
Exact Mass335.12
IUPAC Name2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione
SMILESCCCN(CCC)C1=C(S(C)(=O)=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H21NO4S/c1-4-10-18(11-5-2)14-15(19)12-8-6-7-9-13(12)16(20)17(14)23(3,21)22/h6-9H,4-5,10-11H2,1-3H3
InChIKeyUFXPOZVPLUUGPW-UHFFFAOYSA-N
XLogP2.44
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 23931963
2-bromo-3-(dipropylamino)naphthalene-1,4-dione
CID 15536395
N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide
CID 25037287
N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide
CID 25048049
3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide
CID 25037475
2-(diethylamino)-3-methylnaphthalene-1,4-dione
CID 15051417
anthracene-9,10-dione;propane
CID 162068050
3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25047209
anthracene-9,10-dione;methanesulfonyl chloride
CID 174964861
1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione
CID 21297122
N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide
CID 2879005
3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25041252

Frequently Asked Questions

What is the IUPAC name of 2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione?
The IUPAC name of 2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione (CID 14053079) is 2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione?
The canonical SMILES for 2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione is CCCN(CCC)C1=C(S(C)(=O)=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione?
The InChIKey is UFXPOZVPLUUGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-4-10-18(11-5-2)14-15(19)12-8-6-7-9-13(12)16(20)17(14)23(3,21)22/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione?
2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione has a molecular weight of 335.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dipropylamino)-3-methylsulfonylnaphthalene-1,4-dione is sourced from PubChem (CID 14053079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).