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

C22H19ClN2O5S — CID 59788616

IUPACN-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide
SMILESCC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)OCCO1
InChIInChI=1S/C22H19ClN2O5S/c1-22(29-12-13-30-22)16-2-5-18(6-3-16)31(27,28)25-20-7-4-17(23)14-19(20)21(26)15-8-10-24-11-9-15/h2-11,14,25H,12-13H2,1H3
InChIKeyOYKHRRRRGIJIIR-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.99
Rot. Bonds6

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

N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide (PubChem CID 59788616) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide
PubChem CID59788616
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC NameN-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide
SMILESCC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)OCCO1
InChIInChI=1S/C22H19ClN2O5S/c1-22(29-12-13-30-22)16-2-5-18(6-3-16)31(27,28)25-20-7-4-17(23)14-19(20)21(26)15-8-10-24-11-9-15/h2-11,14,25H,12-13H2,1H3
InChIKeyOYKHRRRRGIJIIR-UHFFFAOYSA-N
XLogP3.99
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.99
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-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide (CID 59788616) is N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide is CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)OCCO1.
What is the InChIKey of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide?
The InChIKey is OYKHRRRRGIJIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-22(29-12-13-30-22)16-2-5-18(6-3-16)31(27,28)25-20-7-4-17(23)14-19(20)21(26)15-8-10-24-11-9-15/h2-11,14,25H,12-13H2,1H3.
What are the key properties of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide?
N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide has a molecular weight of 458.92 g/mol, XLogP of 3.99, 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-4-carbonyl)phenyl]-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 59788616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).