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

C21H14ClN3O4S — CID 59788725

IUPACN-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-2-yl)benzenesulfonamide
SMILESO=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ncco2)cc1
InChIInChI=1S/C21H14ClN3O4S/c22-16-5-8-19(18(12-16)20(26)15-2-1-9-23-13-15)25-30(27,28)17-6-3-14(4-7-17)21-24-10-11-29-21/h1-13,25H
InChIKeyOLLLBFLZPMAKMH-UHFFFAOYSA-N
MW439.88 g/mol
LogP4.42
Rot. Bonds6

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

N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-2-yl)benzenesulfonamide (PubChem CID 59788725) has the molecular formula C21H14ClN3O4S and a molecular weight of 439.88 g/mol. Its IUPAC name is N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-2-yl)benzenesulfonamide
PubChem CID59788725
Molecular FormulaC21H14ClN3O4S
Molecular Weight439.88 g/mol
Exact Mass439.04
IUPAC NameN-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-2-yl)benzenesulfonamide
SMILESO=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ncco2)cc1
InChIInChI=1S/C21H14ClN3O4S/c22-16-5-8-19(18(12-16)20(26)15-2-1-9-23-13-15)25-30(27,28)17-6-3-14(4-7-17)21-24-10-11-29-21/h1-13,25H
InChIKeyOLLLBFLZPMAKMH-UHFFFAOYSA-N
XLogP4.42
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-oxazol-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-2-yl)benzenesulfonamide (CID 59788725) is N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-2-yl)benzenesulfonamide is O=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ncco2)cc1.
What is the InChIKey of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-2-yl)benzenesulfonamide?
The InChIKey is OLLLBFLZPMAKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4S/c22-16-5-8-19(18(12-16)20(26)15-2-1-9-23-13-15)25-30(27,28)17-6-3-14(4-7-17)21-24-10-11-29-21/h1-13,25H.
What are the key properties of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-2-yl)benzenesulfonamide?
N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-2-yl)benzenesulfonamide has a molecular weight of 439.88 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59788725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).