N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide

C21H20N2O4S — CID 25037207

IUPACN-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)C2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H20N2O4S/c1-14-8-10-15(11-9-14)22-28(26,27)21-18(23-12-4-5-13-23)19(24)16-6-2-3-7-17(16)20(21)25/h2-3,6-11,22H,4-5,12-13H2,1H3
InChIKeyBSKLQIZTWXHWII-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.12
Rot. Bonds4

About N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide

N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide (PubChem CID 25037207) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
PubChem CID25037207
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)C2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H20N2O4S/c1-14-8-10-15(11-9-14)22-28(26,27)21-18(23-12-4-5-13-23)19(24)16-6-2-3-7-17(16)20(21)25/h2-3,6-11,22H,4-5,12-13H2,1H3
InChIKeyBSKLQIZTWXHWII-UHFFFAOYSA-N
XLogP3.12
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.12
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

N-(3,4-dimethylphenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25037243
3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25040757
1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25036232
3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25043834
ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate
CID 25043111
N-(3,4-dichlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25042727
methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 159705780
N-(3-chlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048658
3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25041258
N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
CID 25047036
3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25047267
N-butan-2-yl-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048727

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide?
The IUPAC name of N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide (CID 25037207) is N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide.
What is the SMILES notation for N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide?
The canonical SMILES for N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide is Cc1ccc(NS(=O)(=O)C2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide?
The InChIKey is BSKLQIZTWXHWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14-8-10-15(11-9-14)22-28(26,27)21-18(23-12-4-5-13-23)19(24)16-6-2-3-7-17(16)20(21)25/h2-3,6-11,22H,4-5,12-13H2,1H3.
What are the key properties of N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide?
N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide has a molecular weight of 396.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide is sourced from PubChem (CID 25037207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).