2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide

C12H12ClIN4O2S — CID 138112376

IUPAC2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1I
InChIInChI=1S/C12H12ClIN4O2S/c1-18(2)21(19,20)10-6-4-3-5-9(10)16-11-8(14)7-15-12(13)17-11/h3-7H,1-2H3,(H,15,16,17)
InChIKeyZCBNFEIVTQYMLW-UHFFFAOYSA-N
MW438.68 g/mol
LogP2.73
Rot. Bonds4

About 2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide

2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 138112376) has the molecular formula C12H12ClIN4O2S and a molecular weight of 438.68 g/mol. Its IUPAC name is 2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide
PubChem CID138112376
Molecular FormulaC12H12ClIN4O2S
Molecular Weight438.68 g/mol
Exact Mass437.94
IUPAC Name2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1I
InChIInChI=1S/C12H12ClIN4O2S/c1-18(2)21(19,20)10-6-4-3-5-9(10)16-11-8(14)7-15-12(13)17-11/h3-7H,1-2H3,(H,15,16,17)
InChIKeyZCBNFEIVTQYMLW-UHFFFAOYSA-N
XLogP2.73
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.68
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide (CID 138112376) is 2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1I.
What is the InChIKey of 2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is ZCBNFEIVTQYMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN4O2S/c1-18(2)21(19,20)10-6-4-3-5-9(10)16-11-8(14)7-15-12(13)17-11/h3-7H,1-2H3,(H,15,16,17).
What are the key properties of 2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide?
2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 438.68 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 138112376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).