1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane

C20H23N3O6S2 — CID 18776449

IUPAC1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane
SMILESO=[N+]([O-])c1cc2c(c(CSc3ccc(S(=O)(=O)N4CCCCCC4)cn3)c1)OCOC2
InChIInChI=1S/C20H23N3O6S2/c24-23(25)17-9-15-12-28-14-29-20(15)16(10-17)13-30-19-6-5-18(11-21-19)31(26,27)22-7-3-1-2-4-8-22/h5-6,9-11H,1-4,7-8,12-14H2
InChIKeyWRINTYRQQMZNEQ-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.71
Rot. Bonds6

About 1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane

1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane (PubChem CID 18776449) has the molecular formula C20H23N3O6S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane.

Molecular Properties

Compound Name1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane
PubChem CID18776449
Molecular FormulaC20H23N3O6S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC Name1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane
SMILESO=[N+]([O-])c1cc2c(c(CSc3ccc(S(=O)(=O)N4CCCCCC4)cn3)c1)OCOC2
InChIInChI=1S/C20H23N3O6S2/c24-23(25)17-9-15-12-28-14-29-20(15)16(10-17)13-30-19-6-5-18(11-21-19)31(26,27)22-7-3-1-2-4-8-22/h5-6,9-11H,1-4,7-8,12-14H2
InChIKeyWRINTYRQQMZNEQ-UHFFFAOYSA-N
XLogP3.71
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 30117657
2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27585815
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640669
8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55355616
3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2419121
4-[[6-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 17390596
2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312
1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 27763230
1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
CID 17481877
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 25353557

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane?
The IUPAC name of 1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane (CID 18776449) is 1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane.
What is the SMILES notation for 1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane?
The canonical SMILES for 1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane is O=[N+]([O-])c1cc2c(c(CSc3ccc(S(=O)(=O)N4CCCCCC4)cn3)c1)OCOC2.
What is the InChIKey of 1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane?
The InChIKey is WRINTYRQQMZNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S2/c24-23(25)17-9-15-12-28-14-29-20(15)16(10-17)13-30-19-6-5-18(11-21-19)31(26,27)22-7-3-1-2-4-8-22/h5-6,9-11H,1-4,7-8,12-14H2.
What are the key properties of 1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane?
1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane has a molecular weight of 465.55 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane is sourced from PubChem (CID 18776449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).