N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide

C20H16N4O5S — CID 71655013

IUPACN-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide
SMILESCc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)n1
InChIInChI=1S/C20H16N4O5S/c1-13-10-14(2)22-20(19(13)12-21)29-17-5-3-4-15(11-17)23-30(27,28)18-8-6-16(7-9-18)24(25)26/h3-11,23H,1-2H3
InChIKeyQJSMJTLHTZTMJJ-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.07
Rot. Bonds6

About N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide

N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 71655013) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide
PubChem CID71655013
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC NameN-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide
SMILESCc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)n1
InChIInChI=1S/C20H16N4O5S/c1-13-10-14(2)22-20(19(13)12-21)29-17-5-3-4-15(11-17)23-30(27,28)18-8-6-16(7-9-18)24(25)26/h3-11,23H,1-2H3
InChIKeyQJSMJTLHTZTMJJ-UHFFFAOYSA-N
XLogP4.07
TPSA135.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide (CID 71655013) is N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide is Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)n1.
What is the InChIKey of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is QJSMJTLHTZTMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-13-10-14(2)22-20(19(13)12-21)29-17-5-3-4-15(11-17)23-30(27,28)18-8-6-16(7-9-18)24(25)26/h3-11,23H,1-2H3.
What are the key properties of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide?
N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 424.44 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 71655013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).