N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide

C21H16Cl2N2O3S — CID 88856886

IUPACN-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide
SMILESC=C(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C21H16Cl2N2O3S/c1-13(2)14-3-7-17(8-4-14)29(27,28)25-19-9-6-16(22)11-18(19)21(26)15-5-10-20(23)24-12-15/h3-12,25H,1H2,2H3
InChIKeyGRKADGNHQXCPIU-UHFFFAOYSA-N
MW447.34 g/mol
LogP5.45
Rot. Bonds6

About N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide

N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide (PubChem CID 88856886) has the molecular formula C21H16Cl2N2O3S and a molecular weight of 447.34 g/mol. Its IUPAC name is N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide
PubChem CID88856886
Molecular FormulaC21H16Cl2N2O3S
Molecular Weight447.34 g/mol
Exact Mass446.03
IUPAC NameN-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide
SMILESC=C(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C21H16Cl2N2O3S/c1-13(2)14-3-7-17(8-4-14)29(27,28)25-19-9-6-16(22)11-18(19)21(26)15-5-10-20(23)24-12-15/h3-12,25H,1H2,2H3
InChIKeyGRKADGNHQXCPIU-UHFFFAOYSA-N
XLogP5.45
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10387892
3,4-dichloro-N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 59485472
4-chloro-N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10386667
N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-(4-methyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 59788722
N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide
CID 89372827
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]-N,N,2-trimethylpropanamide
CID 20827654
N-(2-benzoyl-4-chlorophenyl)-4-(ethylamino)benzenesulfonamide
CID 10093266
4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10096486
N-(2-acetylphenyl)-6-chloropyridine-3-sulfonamide
CID 2683694
2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
CID 86618346
N-(2-benzoyl-4-chlorophenyl)-4-fluoro-3-methylbenzenesulfonamide
CID 100695353

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide (CID 88856886) is N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide is C=C(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(Cl)nc2)cc1.
What is the InChIKey of N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide?
The InChIKey is GRKADGNHQXCPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3S/c1-13(2)14-3-7-17(8-4-14)29(27,28)25-19-9-6-16(22)11-18(19)21(26)15-5-10-20(23)24-12-15/h3-12,25H,1H2,2H3.
What are the key properties of N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide?
N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide has a molecular weight of 447.34 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide is sourced from PubChem (CID 88856886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).