N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide

C23H23ClN2O3S — CID 10026396

IUPACN-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-4-23(2,3)17-5-8-19(9-6-17)30(28,29)26-21-10-7-18(24)15-20(21)22(27)16-11-13-25-14-12-16/h5-15,26H,4H2,1-3H3
InChIKeySSKABHQYNDEKOL-UHFFFAOYSA-N
MW442.97 g/mol
LogP5.45
Rot. Bonds7

About N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide

N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 10026396) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID10026396
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC NameN-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-4-23(2,3)17-5-8-19(9-6-17)30(28,29)26-21-10-7-18(24)15-20(21)22(27)16-11-13-25-14-12-16/h5-15,26H,4H2,1-3H3
InChIKeySSKABHQYNDEKOL-UHFFFAOYSA-N
XLogP5.45
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide (CID 10026396) is N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1.
What is the InChIKey of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is SSKABHQYNDEKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-4-23(2,3)17-5-8-19(9-6-17)30(28,29)26-21-10-7-18(24)15-20(21)22(27)16-11-13-25-14-12-16/h5-15,26H,4H2,1-3H3.
What are the key properties of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide?
N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 442.97 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 10026396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).