[2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone

C23H23ClN2OS — CID 88856971

IUPAC[2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)c2cc(Cl)ccc2NSc2ccc(C(C)(C)C)cc2)ccn1
InChIInChI=1S/C23H23ClN2OS/c1-15-13-16(11-12-25-15)22(27)20-14-18(24)7-10-21(20)26-28-19-8-5-17(6-9-19)23(2,3)4/h5-14,26H,1-4H3
InChIKeyYEQWXOVZOBMOEC-UHFFFAOYSA-N
MW410.97 g/mol
LogP6.69
Rot. Bonds5

About [2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone

[2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone (PubChem CID 88856971) has the molecular formula C23H23ClN2OS and a molecular weight of 410.97 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone
PubChem CID88856971
Molecular FormulaC23H23ClN2OS
Molecular Weight410.97 g/mol
Exact Mass410.12
IUPAC Name[2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)c2cc(Cl)ccc2NSc2ccc(C(C)(C)C)cc2)ccn1
InChIInChI=1S/C23H23ClN2OS/c1-15-13-16(11-12-25-15)22(27)20-14-18(24)7-10-21(20)26-28-19-8-5-17(6-9-19)23(2,3)4/h5-14,26H,1-4H3
InChIKeyYEQWXOVZOBMOEC-UHFFFAOYSA-N
XLogP6.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.97
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone?
The IUPAC name of [2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone (CID 88856971) is [2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone.
What is the SMILES notation for [2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone?
The canonical SMILES for [2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone is Cc1cc(C(=O)c2cc(Cl)ccc2NSc2ccc(C(C)(C)C)cc2)ccn1.
What is the InChIKey of [2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone?
The InChIKey is YEQWXOVZOBMOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2OS/c1-15-13-16(11-12-25-15)22(27)20-14-18(24)7-10-21(20)26-28-19-8-5-17(6-9-19)23(2,3)4/h5-14,26H,1-4H3.
What are the key properties of [2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone?
[2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone has a molecular weight of 410.97 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 88856971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).