N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide

C23H25N3O4S — CID 5163303

IUPACN-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide
SMILESCCN1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H25N3O4S/c1-3-25-12-14-26(15-13-25)21-20(22(27)18-6-4-5-7-19(18)23(21)28)24-31(29,30)17-10-8-16(2)9-11-17/h4-11,24H,3,12-15H2,1-2H3
InChIKeyCTTGJLPYZZTLOJ-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.20
Rot. Bonds5

About N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide

N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide (PubChem CID 5163303) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide
PubChem CID5163303
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide
SMILESCCN1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H25N3O4S/c1-3-25-12-14-26(15-13-25)21-20(22(27)18-6-4-5-7-19(18)23(21)28)24-31(29,30)17-10-8-16(2)9-11-17/h4-11,24H,3,12-15H2,1-2H3
InChIKeyCTTGJLPYZZTLOJ-UHFFFAOYSA-N
XLogP2.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.20
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

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-(3-{[(4-Chlorophenyl)sulfonyl]amino}-1,4-dioxo-1,4-dihydronaphthalen-2-yl)piperidine-4-carboxamide
CID 1415062
4-chloro-N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)benzenesulfonamide
CID 3422200
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
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 N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide (CID 5163303) is N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide is CCN1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is CTTGJLPYZZTLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-25-12-14-26(15-13-25)21-20(22(27)18-6-4-5-7-19(18)23(21)28)24-31(29,30)17-10-8-16(2)9-11-17/h4-11,24H,3,12-15H2,1-2H3.
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide?
N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 439.54 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5163303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).