N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide

C21H15ClN4O4S — CID 59788602

IUPACN-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
SMILESCc1nnc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cccnc3)cc2)o1
InChIInChI=1S/C21H15ClN4O4S/c1-13-24-25-21(30-13)14-4-7-17(8-5-14)31(28,29)26-19-9-6-16(22)11-18(19)20(27)15-3-2-10-23-12-15/h2-12,26H,1H3
InChIKeyYGPJMTGAELUFTQ-UHFFFAOYSA-N
MW454.90 g/mol
LogP4.13
Rot. Bonds6

About N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide

N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide (PubChem CID 59788602) has the molecular formula C21H15ClN4O4S and a molecular weight of 454.90 g/mol. Its IUPAC name is N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
PubChem CID59788602
Molecular FormulaC21H15ClN4O4S
Molecular Weight454.90 g/mol
Exact Mass454.05
IUPAC NameN-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
SMILESCc1nnc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cccnc3)cc2)o1
InChIInChI=1S/C21H15ClN4O4S/c1-13-24-25-21(30-13)14-4-7-17(8-5-14)31(28,29)26-19-9-6-16(22)11-18(19)20(27)15-3-2-10-23-12-15/h2-12,26H,1H3
InChIKeyYGPJMTGAELUFTQ-UHFFFAOYSA-N
XLogP4.13
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.90
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide (CID 59788602) is N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide is Cc1nnc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cccnc3)cc2)o1.
What is the InChIKey of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide?
The InChIKey is YGPJMTGAELUFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4S/c1-13-24-25-21(30-13)14-4-7-17(8-5-14)31(28,29)26-19-9-6-16(22)11-18(19)20(27)15-3-2-10-23-12-15/h2-12,26H,1H3.
What are the key properties of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide?
N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide has a molecular weight of 454.90 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59788602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).