N-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide

C25H19N5O4S — CID 10896204

IUPACN-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3cnc(N)c(C#N)c3-c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C25H19N5O4S/c1-16-2-12-21(13-3-16)35(33,34)29-19-8-4-17(5-9-19)23-15-28-25(27)22(14-26)24(23)18-6-10-20(11-7-18)30(31)32/h2-13,15,29H,1H3,(H2,27,28)
InChIKeyINWOBNJMMOHDOT-UHFFFAOYSA-N
MW485.53 g/mol
LogP4.89
Rot. Bonds6

About N-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide

N-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 10896204) has the molecular formula C25H19N5O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is N-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID10896204
Molecular FormulaC25H19N5O4S
Molecular Weight485.53 g/mol
Exact Mass485.12
IUPAC NameN-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3cnc(N)c(C#N)c3-c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C25H19N5O4S/c1-16-2-12-21(13-3-16)35(33,34)29-19-8-4-17(5-9-19)23-15-28-25(27)22(14-26)24(23)18-6-10-20(11-7-18)30(31)32/h2-13,15,29H,1H3,(H2,27,28)
InChIKeyINWOBNJMMOHDOT-UHFFFAOYSA-N
XLogP4.89
TPSA152.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
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

4-methyl-3-nitro-N-(pyridin-2-yl)benzenesulfonamide
CID 2836751
2-methyl-N-(4-methyl-2-pyridinyl)-5-nitrobenzenesulfonamide
CID 2920893
4-(4-cyanophenyl)-N-pyridin-2-ylbenzenesulfonamide
CID 71579869
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-nitrophenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 162644953
2-methyl-5-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 3108165
4-(2-amino-3-cyano-4-phenylpyrrol-1-yl)-N-pyridin-2-ylbenzenesulfonamide
CID 52946918
N-[2-(4-cyanoanilino)-4-pyridyl]-4-methyl-benzenesulfonamide
CID 132607259
4-tert-butyl-N-[2-(4-cyanoanilino)-4-pyridyl]benzenesulfonamide
CID 132607260
N-[2-(4-cyanoanilino)-4-pyridyl]-2,4,6-trimethyl-benzenesulfonamide
CID 132607261
N-[4-[6-amino-5-cyano-4-(3-fluorophenyl)-2-pyridinyl]phenyl]-4-methylbenzenesulfonamide
CID 164946014
4-methyl-N-(5-nitropyridin-2-yl)benzenesulfonamide
CID 2933534
N-[2-(4-cyanoanilino)-4-pyridyl]-2,4,6-triisopropyl-benzenesulfonamide
CID 134815426

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide (CID 10896204) is N-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3cnc(N)c(C#N)c3-c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of N-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is INWOBNJMMOHDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4S/c1-16-2-12-21(13-3-16)35(33,34)29-19-8-4-17(5-9-19)23-15-28-25(27)22(14-26)24(23)18-6-10-20(11-7-18)30(31)32/h2-13,15,29H,1H3,(H2,27,28).
What are the key properties of N-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide?
N-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 485.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-3-pyridinyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10896204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).