1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine

C19H20ClN3O6S — CID 25353557

IUPAC1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cc(Cl)cc4c3OCOC4)CC2)cc1
InChIInChI=1S/C19H20ClN3O6S/c20-16-9-14(19-15(10-16)12-28-13-29-19)11-21-5-7-22(8-6-21)30(26,27)18-3-1-17(2-4-18)23(24)25/h1-4,9-10H,5-8,11-13H2
InChIKeyPHCHOEHTHCHNQT-UHFFFAOYSA-N
MW453.90 g/mol
LogP2.62
Rot. Bonds5

About 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 25353557) has the molecular formula C19H20ClN3O6S and a molecular weight of 453.90 g/mol. Its IUPAC name is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID25353557
Molecular FormulaC19H20ClN3O6S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cc(Cl)cc4c3OCOC4)CC2)cc1
InChIInChI=1S/C19H20ClN3O6S/c20-16-9-14(19-15(10-16)12-28-13-29-19)11-21-5-7-22(8-6-21)30(26,27)18-3-1-17(2-4-18)23(24)25/h1-4,9-10H,5-8,11-13H2
InChIKeyPHCHOEHTHCHNQT-UHFFFAOYSA-N
XLogP2.62
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55355616
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine
CID 32722422
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483801
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24618047
N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 37219883
1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 17494381
(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 51565111
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47006679
6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69437373

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine (CID 25353557) is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cc(Cl)cc4c3OCOC4)CC2)cc1.
What is the InChIKey of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is PHCHOEHTHCHNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O6S/c20-16-9-14(19-15(10-16)12-28-13-29-19)11-21-5-7-22(8-6-21)30(26,27)18-3-1-17(2-4-18)23(24)25/h1-4,9-10H,5-8,11-13H2.
What are the key properties of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine has a molecular weight of 453.90 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 25353557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).