N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide

C26H32N2O4S — CID 25048049

IUPACN-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)C2=C(N(CCC)CCC)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H32N2O4S/c1-4-7-10-19-13-15-20(16-14-19)27-33(31,32)26-23(28(17-5-2)18-6-3)24(29)21-11-8-9-12-22(21)25(26)30/h8-9,11-16,27H,4-7,10,17-18H2,1-3H3
InChIKeyWUOYJBJIJFLYMN-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.18
Rot. Bonds11

About N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide

N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide (PubChem CID 25048049) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide
PubChem CID25048049
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC NameN-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)C2=C(N(CCC)CCC)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H32N2O4S/c1-4-7-10-19-13-15-20(16-14-19)27-33(31,32)26-23(28(17-5-2)18-6-3)24(29)21-11-8-9-12-22(21)25(26)30/h8-9,11-16,27H,4-7,10,17-18H2,1-3H3
InChIKeyWUOYJBJIJFLYMN-UHFFFAOYSA-N
XLogP5.18
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25047209
3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide
CID 25037475
N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide
CID 25037287
3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25041252
2-(4-butylanilino)naphthalene-1,4-dione
CID 10566503
2-bromo-3-(dipropylamino)naphthalene-1,4-dione
CID 15536395
1-[4-(dibutylamino)butyl]-4-(sulfamoylamino)benzene
CID 70411428
N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335
2-methyl-N-(4-propylphenyl)benzenesulfonamide
CID 62999654
N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide
CID 22773924
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
4-(benzenesulfonamido)-N-(4-butylphenyl)benzamide
CID 2231369

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide?
The IUPAC name of N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide (CID 25048049) is N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide.
What is the SMILES notation for N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide?
The canonical SMILES for N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide is CCCCc1ccc(NS(=O)(=O)C2=C(N(CCC)CCC)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide?
The InChIKey is WUOYJBJIJFLYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-4-7-10-19-13-15-20(16-14-19)27-33(31,32)26-23(28(17-5-2)18-6-3)24(29)21-11-8-9-12-22(21)25(26)30/h8-9,11-16,27H,4-7,10,17-18H2,1-3H3.
What are the key properties of N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide?
N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide has a molecular weight of 468.62 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide is sourced from PubChem (CID 25048049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).