4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide

C29H18ClN5O5S — CID 118733968

IUPAC4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C1/C(=C/c2coc3ccccc3c2=O)N=C(c2ccc(Cl)cc2)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C29H18ClN5O5S/c30-20-8-6-18(7-9-20)27-33-24(16-19-17-40-25-5-2-1-4-23(25)26(19)36)28(37)35(27)21-10-12-22(13-11-21)41(38,39)34-29-31-14-3-15-32-29/h1-17H,(H,31,32,34)/b24-16-
InChIKeyNPQLGJWBVZLBFU-JLPGSUDCSA-N
MW584.01 g/mol
LogP4.87
Rot. Bonds6

About 4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide

4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 118733968) has the molecular formula C29H18ClN5O5S and a molecular weight of 584.01 g/mol. Its IUPAC name is 4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID118733968
Molecular FormulaC29H18ClN5O5S
Molecular Weight584.01 g/mol
Exact Mass583.07
IUPAC Name4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C1/C(=C/c2coc3ccccc3c2=O)N=C(c2ccc(Cl)cc2)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C29H18ClN5O5S/c30-20-8-6-18(7-9-20)27-33-24(16-19-17-40-25-5-2-1-4-23(25)26(19)36)28(37)35(27)21-10-12-22(13-11-21)41(38,39)34-29-31-14-3-15-32-29/h1-17H,(H,31,32,34)/b24-16-
InChIKeyNPQLGJWBVZLBFU-JLPGSUDCSA-N
XLogP4.87
TPSA134.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.01
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide (CID 118733968) is 4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide is O=C1/C(=C/c2coc3ccccc3c2=O)N=C(c2ccc(Cl)cc2)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is NPQLGJWBVZLBFU-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H18ClN5O5S/c30-20-8-6-18(7-9-20)27-33-24(16-19-17-40-25-5-2-1-4-23(25)26(19)36)28(37)35(27)21-10-12-22(13-11-21)41(38,39)34-29-31-14-3-15-32-29/h1-17H,(H,31,32,34)/b24-16-.
What are the key properties of 4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 584.01 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-2-(4-chlorophenyl)-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 118733968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).