1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide

C22H21N3O5S — CID 3501054

IUPAC1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H21N3O5S/c23-22(28)14-10-12-25(13-11-14)19-18(24-31(29,30)15-6-2-1-3-7-15)20(26)16-8-4-5-9-17(16)21(19)27/h1-9,14,24H,10-13H2,(H2,23,28)
InChIKeyOICPZZABNYSCCU-UHFFFAOYSA-N
MW439.49 g/mol
LogP1.45
Rot. Bonds5

About 1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide

1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide (PubChem CID 3501054) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide
PubChem CID3501054
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H21N3O5S/c23-22(28)14-10-12-25(13-11-14)19-18(24-31(29,30)15-6-2-1-3-7-15)20(26)16-8-4-5-9-17(16)21(19)27/h1-9,14,24H,10-13H2,(H2,23,28)
InChIKeyOICPZZABNYSCCU-UHFFFAOYSA-N
XLogP1.45
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1,1-dioxido-2-pentyl-3-(phenylcarbonyl)-2H-1,2-benzothiazin-4-yl]acetamide
CID 1993148
Ethyl 4-{1,4-dioxo-3-[(phenylsulfonyl)amino]-1,4-dihydronaphthalen-2-yl}piperazine-1-carboxylate
CID 4420443
N-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzenesulfonamide
CID 247700
N-[3-(4-methyl-1-piperazinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
CID 3763775
1-[(3Z)-3-{[(4-chlorophenyl)sulfonyl]imino}-1-hydroxy-4-oxo-3,4-dihydronaphthalen-2-yl]piperidine-4-carboxamide
CID 1415062
4-chloro-N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)benzenesulfonamide
CID 3422200
4-chloro-N-[3-(3-methyl-1-piperidinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
CID 3807453
1-[3-[(4-Bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide
CID 3816676
4-bromo-N-[(2Z)-4-hydroxy-3-(3-methylpiperidin-1-yl)-1-oxonaphthalen-2(1H)-ylidene]benzenesulfonamide
CID 4419942
N-[3-(4-methyl-1-piperidinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
CID 4593573
4-bromo-N-[(2Z)-4-hydroxy-3-(4-methylpiperidin-1-yl)-1-oxonaphthalen-2(1H)-ylidene]benzenesulfonamide
CID 5220152
Ethyl 4-(3-{[(4-methylphenyl)sulfonyl]amino}-1,4-dioxo-1,4-dihydronaphthalen-2-yl)piperazine-1-carboxylate
CID 3770506

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide (CID 3501054) is 1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide?
The InChIKey is OICPZZABNYSCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c23-22(28)14-10-12-25(13-11-14)19-18(24-31(29,30)15-6-2-1-3-7-15)20(26)16-8-4-5-9-17(16)21(19)27/h1-9,14,24H,10-13H2,(H2,23,28).
What are the key properties of 1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide?
1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonamido)-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3501054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).