1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane

C24H26ClN3O6S — CID 18531617

IUPAC1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane
SMILESC1COCCO1.O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cccc4cccc(Cl)c34)CC2)cc1
InChIInChI=1S/C20H18ClN3O4S.C4H8O2/c21-18-5-1-3-15-4-2-6-19(20(15)18)29(27,28)23-13-11-22(12-14-23)16-7-9-17(10-8-16)24(25)26;1-2-6-4-3-5-1/h1-10H,11-14H2;1-4H2
InChIKeyRAWVIGJYLVSNAD-UHFFFAOYSA-N
MW520.01 g/mol
LogP3.95
Rot. Bonds4

About 1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane

1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane (PubChem CID 18531617) has the molecular formula C24H26ClN3O6S and a molecular weight of 520.01 g/mol. Its IUPAC name is 1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane.

Molecular Properties

Compound Name1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane
PubChem CID18531617
Molecular FormulaC24H26ClN3O6S
Molecular Weight520.01 g/mol
Exact Mass519.12
IUPAC Name1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane
SMILESC1COCCO1.O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cccc4cccc(Cl)c34)CC2)cc1
InChIInChI=1S/C20H18ClN3O4S.C4H8O2/c21-18-5-1-3-15-4-2-6-19(20(15)18)29(27,28)23-13-11-22(12-14-23)16-7-9-17(10-8-16)24(25)26;1-2-6-4-3-5-1/h1-10H,11-14H2;1-4H2
InChIKeyRAWVIGJYLVSNAD-UHFFFAOYSA-N
XLogP3.95
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(8-chloronaphthalen-1-yl)sulfonyl-4-phenylpiperazine
CID 3836350
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine
CID 3865863
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 6737155
8-chloro-N-(4-morpholin-4-ylphenyl)naphthalene-1-sulfonamide
CID 25037325
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-(8-chloronaphthalen-1-yl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 3520156
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-(8-chloronaphthalen-1-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 4678794
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3986577
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane?
The IUPAC name of 1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane (CID 18531617) is 1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane.
What is the SMILES notation for 1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane?
The canonical SMILES for 1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane is C1COCCO1.O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cccc4cccc(Cl)c34)CC2)cc1.
What is the InChIKey of 1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane?
The InChIKey is RAWVIGJYLVSNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S.C4H8O2/c21-18-5-1-3-15-4-2-6-19(20(15)18)29(27,28)23-13-11-22(12-14-23)16-7-9-17(10-8-16)24(25)26;1-2-6-4-3-5-1/h1-10H,11-14H2;1-4H2.
What are the key properties of 1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane?
1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane has a molecular weight of 520.01 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane is sourced from PubChem (CID 18531617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).