4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide

C23H23ClN2O5S2 — CID 10074941

IUPAC4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(S(C)(=O)=O)nc2)cc1
InChIInChI=1S/C23H23ClN2O5S2/c1-23(2,3)16-6-9-18(10-7-16)33(30,31)26-20-11-8-17(24)13-19(20)22(27)15-5-12-21(25-14-15)32(4,28)29/h5-14,26H,1-4H3
InChIKeyPLPNMCHGFSQPKI-UHFFFAOYSA-N
MW507.03 g/mol
LogP4.47
Rot. Bonds6

About 4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide (PubChem CID 10074941) has the molecular formula C23H23ClN2O5S2 and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide
PubChem CID10074941
Molecular FormulaC23H23ClN2O5S2
Molecular Weight507.03 g/mol
Exact Mass506.07
IUPAC Name4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(S(C)(=O)=O)nc2)cc1
InChIInChI=1S/C23H23ClN2O5S2/c1-23(2,3)16-6-9-18(10-7-16)33(30,31)26-20-11-8-17(24)13-19(20)22(27)15-5-12-21(25-14-15)32(4,28)29/h5-14,26H,1-4H3
InChIKeyPLPNMCHGFSQPKI-UHFFFAOYSA-N
XLogP4.47
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 54.47
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 4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide (CID 10074941) is 4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(S(C)(=O)=O)nc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is PLPNMCHGFSQPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S2/c1-23(2,3)16-6-9-18(10-7-16)33(30,31)26-20-11-8-17(24)13-19(20)22(27)15-5-12-21(25-14-15)32(4,28)29/h5-14,26H,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 507.03 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10074941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).