N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide

C24H20ClN3O4S2 — CID 3713000

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide
SMILESO=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(Cl)c3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C24H20ClN3O4S2/c25-16-5-3-6-17(15-16)27-10-12-28(13-11-27)22-21(26-34(31,32)20-9-4-14-33-20)23(29)18-7-1-2-8-19(18)24(22)30/h1-9,14-15,26H,10-13H2
InChIKeyHQNIQZQMKGFDMV-UHFFFAOYSA-N
MW514.03 g/mol
LogP3.79
Rot. Bonds5

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide (PubChem CID 3713000) has the molecular formula C24H20ClN3O4S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide
PubChem CID3713000
Molecular FormulaC24H20ClN3O4S2
Molecular Weight514.03 g/mol
Exact Mass513.06
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide
SMILESO=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(Cl)c3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C24H20ClN3O4S2/c25-16-5-3-6-17(15-16)27-10-12-28(13-11-27)22-21(26-34(31,32)20-9-4-14-33-20)23(29)18-7-1-2-8-19(18)24(22)30/h1-9,14-15,26H,10-13H2
InChIKeyHQNIQZQMKGFDMV-UHFFFAOYSA-N
XLogP3.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide
CID 5176545
N-(3-(4-(4-fluorophenyl)piperazin-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)thiophene-2-sulfonamide
CID 4417572
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-thiophen-2-ylsulfonylbenzamide
CID 46842524
N-(3-(4-benzylpiperazin-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)thiophene-2-sulfonamide
CID 3796606
N-(1,4-dioxo-3-(4-phenylpiperazin-1-yl)-1,4-dihydronaphthalen-2-yl)thiophene-2-sulfonamide
CID 5156328
N-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-1-phenylethyl}thiophene-2-sulfonamide
CID 6621325
N-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]thiophene-2-sulfonamide
CID 2422761
N-(3-chloro-4-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 25578296
2-[4-[3-(5-Chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-piperidin-1-ylpropylamino)isoquinolin-1-one
CID 160720215
(3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52716039
N-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 55489812
N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75907882

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide (CID 3713000) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide is O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(Cl)c3)CC2)C(=O)c2ccccc21.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide?
The InChIKey is HQNIQZQMKGFDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S2/c25-16-5-3-6-17(15-16)27-10-12-28(13-11-27)22-21(26-34(31,32)20-9-4-14-33-20)23(29)18-7-1-2-8-19(18)24(22)30/h1-9,14-15,26H,10-13H2.
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide has a molecular weight of 514.03 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 3713000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).