N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

C19H18N2O5S — CID 90656642

IUPACN-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCOCCNC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O5S/c1-26-12-11-20-16-17(21-27(24,25)13-7-3-2-4-8-13)19(23)15-10-6-5-9-14(15)18(16)22/h2-10,20-21H,11-12H2,1H3
InChIKeyDLVAURKTIXGSLJ-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.49
Rot. Bonds7

About N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (PubChem CID 90656642) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
PubChem CID90656642
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC NameN-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCOCCNC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O5S/c1-26-12-11-20-16-17(21-27(24,25)13-7-3-2-4-8-13)19(23)15-10-6-5-9-14(15)18(16)22/h2-10,20-21H,11-12H2,1H3
InChIKeyDLVAURKTIXGSLJ-UHFFFAOYSA-N
XLogP1.49
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (CID 90656642) is N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is COCCNC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The InChIKey is DLVAURKTIXGSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-26-12-11-20-16-17(21-27(24,25)13-7-3-2-4-8-13)19(23)15-10-6-5-9-14(15)18(16)22/h2-10,20-21H,11-12H2,1H3.
What are the key properties of N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide has a molecular weight of 386.43 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 90656642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).