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

C21H21N3O4S — CID 3763775

IUPACN-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H21N3O4S/c1-23-11-13-24(14-12-23)19-18(22-29(27,28)15-7-3-2-4-8-15)20(25)16-9-5-6-10-17(16)21(19)26/h2-10,22H,11-14H2,1H3
InChIKeyRMPULVLSYIHHQO-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.50
Rot. Bonds4

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

N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (PubChem CID 3763775) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
PubChem CID3763775
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H21N3O4S/c1-23-11-13-24(14-12-23)19-18(22-29(27,28)15-7-3-2-4-8-15)20(25)16-9-5-6-10-17(16)21(19)26/h2-10,22H,11-14H2,1H3
InChIKeyRMPULVLSYIHHQO-UHFFFAOYSA-N
XLogP1.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide
CID 3249350
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
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-(dibutylamino)-2-methyl-1,1-dioxido-2H-1,2-benzothiazin-3-yl](phenyl)methanone
CID 3461032
N-[3-[4-(4-fluorophenyl)-1-piperazinyl]-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
CID 3481469
1-{1,4-Dioxo-3-[(phenylsulfonyl)amino]-1,4-dihydronaphthalen-2-yl}piperidine-4-carboxamide
CID 3501054
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (CID 3763775) is N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is CN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The InChIKey is RMPULVLSYIHHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-23-11-13-24(14-12-23)19-18(22-29(27,28)15-7-3-2-4-8-15)20(25)16-9-5-6-10-17(16)21(19)26/h2-10,22H,11-14H2,1H3.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide has a molecular weight of 411.48 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 3763775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).