N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide

C21H25N3O6S2 — CID 18776358

IUPACN-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc1
InChIInChI=1S/C21H25N3O6S2/c1-23(17-5-3-2-4-6-17)32(27,28)19-7-8-20(22-11-19)31-13-16-10-18(24(25)26)9-15-12-29-14-30-21(15)16/h7-11,17H,2-6,12-14H2,1H3
InChIKeyOHQMNBDWMFMMSP-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.10
Rot. Bonds7

About N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide

N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide (PubChem CID 18776358) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide
PubChem CID18776358
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC NameN-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc1
InChIInChI=1S/C21H25N3O6S2/c1-23(17-5-3-2-4-6-17)32(27,28)19-7-8-20(22-11-19)31-13-16-10-18(24(25)26)9-15-12-29-14-30-21(15)16/h7-11,17H,2-6,12-14H2,1H3
InChIKeyOHQMNBDWMFMMSP-UHFFFAOYSA-N
XLogP4.10
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide?
The IUPAC name of N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide (CID 18776358) is N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide?
The canonical SMILES for N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc1.
What is the InChIKey of N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide?
The InChIKey is OHQMNBDWMFMMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-23(17-5-3-2-4-6-17)32(27,28)19-7-8-20(22-11-19)31-13-16-10-18(24(25)26)9-15-12-29-14-30-21(15)16/h7-11,17H,2-6,12-14H2,1H3.
What are the key properties of N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide?
N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide has a molecular weight of 479.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine-3-sulfonamide is sourced from PubChem (CID 18776358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).