2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione

C19H17NO4S — CID 124928576

IUPAC2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione
SMILESO=C1C=C(NCCCS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C19H17NO4S/c21-18-13-17(19(22)16-10-5-4-9-15(16)18)20-11-6-12-25(23,24)14-7-2-1-3-8-14/h1-5,7-10,13,20H,6,11-12H2
InChIKeyZUULOWJVKLAHGY-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.40
Rot. Bonds6

About 2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione

2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione (PubChem CID 124928576) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione
PubChem CID124928576
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione
SMILESO=C1C=C(NCCCS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C19H17NO4S/c21-18-13-17(19(22)16-10-5-4-9-15(16)18)20-11-6-12-25(23,24)14-7-2-1-3-8-14/h1-5,7-10,13,20H,6,11-12H2
InChIKeyZUULOWJVKLAHGY-UHFFFAOYSA-N
XLogP2.40
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate
CID 89429105
2-(oct-3-ynylamino)naphthalene-1,4-dione
CID 146335419
N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine
CID 133360299
7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione
CID 146335577
(2R)-N-[3-(benzenesulfonyl)propyl]-1-pyrazol-1-ylpropan-2-amine
CID 95279364
3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione
CID 23051912
1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea
CID 95156784
4-bromobutylsulfonylbenzene
CID 11482789
2-(2-hydroxyethylamino)anthracene-1,4-dione
CID 174631926
N-[2-(benzenesulfonyl)ethyl]-2-methylpropanamide
CID 21034169
N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112973
(3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid
CID 98207655

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione?
The IUPAC name of 2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione (CID 124928576) is 2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione is O=C1C=C(NCCCS(=O)(=O)c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione?
The InChIKey is ZUULOWJVKLAHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c21-18-13-17(19(22)16-10-5-4-9-15(16)18)20-11-6-12-25(23,24)14-7-2-1-3-8-14/h1-5,7-10,13,20H,6,11-12H2.
What are the key properties of 2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione?
2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione has a molecular weight of 355.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione is sourced from PubChem (CID 124928576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).