(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide

C25H22N2O5S2 — CID 24789807

IUPAC(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H22N2O5S2/c1-17(2)18-12-14-20(15-13-18)34(31,32)26-23-16-24(25(28)22-11-7-6-10-21(22)23)27-33(29,30)19-8-4-3-5-9-19/h3-17,27H,1-2H3/b26-23+
InChIKeyXZMSGMDXZKYDIU-WNAAXNPUSA-N
MW494.59 g/mol
LogP4.05
Rot. Bonds6

About (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide

(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide (PubChem CID 24789807) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide
PubChem CID24789807
Molecular FormulaC25H22N2O5S2
Molecular Weight494.59 g/mol
Exact Mass494.10
IUPAC Name(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H22N2O5S2/c1-17(2)18-12-14-20(15-13-18)34(31,32)26-23-16-24(25(28)22-11-7-6-10-21(22)23)27-33(29,30)19-8-4-3-5-9-19/h3-17,27H,1-2H3/b26-23+
InChIKeyXZMSGMDXZKYDIU-WNAAXNPUSA-N
XLogP4.05
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1E)-3-benzenesulfonamido-4-oxo-1,4-dihydronaphthalen-1-ylidene]-4-fluorobenzene-1-sulfonamide
CID 16805904
CID 3327796
CID 3327796
CID 3583948
CID 3583948
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 4356814
p-fluorophenyl[(E)-3-[oxido(oxo)(phenyl)-lambda-sulfaniumylamino]-4-oxo-1,4-dihydro-1-naphthylideneamino](oxo)-lambda-sulfaniumolate
CID 6620739
4-ethyl-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
CID 9664612
4-methyl-N-[(1Z)-4-oxo-3-[(phenylsulfonyl)amino]naphthalen-1(4H)-ylidene]benzenesulfonamide
CID 12843056
(NE)-N-[3-(benzenesulfonamido)-4-oxo-1-naphthalenylidene]-2,5-dimethylbenzenesulfonamide
CID 24789788
2,4-dimethyl-N-[(1Z)-4-oxo-3-[(phenylsulfonyl)amino]naphthalen-1(4H)-ylidene]benzenesulfonamide
CID 42628196
(NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 5440971
N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide
CID 56973485
4-methyl-N-[(Z)-(2-oxo-1,2-diphenylethylidene)amino]benzenesulfonamide
CID 5825639

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide (CID 24789807) is (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is XZMSGMDXZKYDIU-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H22N2O5S2/c1-17(2)18-12-14-20(15-13-18)34(31,32)26-23-16-24(25(28)22-11-7-6-10-21(22)23)27-33(29,30)19-8-4-3-5-9-19/h3-17,27H,1-2H3/b26-23+.
What are the key properties of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide?
(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 494.59 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 24789807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).