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

C22H21ClN2O4S — CID 3807453

IUPAC4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCC1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C22H21ClN2O4S/c1-14-5-4-12-25(13-14)20-19(21(26)17-6-2-3-7-18(17)22(20)27)24-30(28,29)16-10-8-15(23)9-11-16/h2-3,6-11,14,24H,4-5,12-13H2,1H3
InChIKeySEURDONILXFGPZ-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.64
Rot. Bonds4

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

4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (PubChem CID 3807453) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is 4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
PubChem CID3807453
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCC1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C22H21ClN2O4S/c1-14-5-4-12-25(13-14)20-19(21(26)17-6-2-3-7-18(17)22(20)27)24-30(28,29)16-10-8-15(23)9-11-16/h2-3,6-11,14,24H,4-5,12-13H2,1H3
InChIKeySEURDONILXFGPZ-UHFFFAOYSA-N
XLogP3.64
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.64
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-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
1-{1,4-Dioxo-3-[(phenylsulfonyl)amino]-1,4-dihydronaphthalen-2-yl}piperidine-4-carboxamide
CID 3501054
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
N-[3-(4-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 52933814
N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 90656646
N-[3-(3-chlorophenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 90656647
Methyl 1-(3-{[(4-chlorophenyl)sulfonyl]amino}-1,4-dioxo-1,4-dihydronaphthalen-2-yl)piperidine-4-carboxylate
CID 1398485
4-chloro-N-(3-(4-methylpiperidin-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzenesulfonamide
CID 3635156

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (CID 3807453) is 4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is CC1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The InChIKey is SEURDONILXFGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-14-5-4-12-25(13-14)20-19(21(26)17-6-2-3-7-18(17)22(20)27)24-30(28,29)16-10-8-15(23)9-11-16/h2-3,6-11,14,24H,4-5,12-13H2,1H3.
What are the key properties of 4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide has a molecular weight of 444.94 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 3807453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).