5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide

C19H16ClF2N3O4S — CID 58042264

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc(Cl)c(F)cc2F)c(OC)c1
InChIInChI=1S/C19H16ClF2N3O4S/c1-28-13-5-4-12(17(8-13)29-2)11-25(19-23-6-3-7-24-19)30(26,27)18-9-14(20)15(21)10-16(18)22/h3-10H,11H2,1-2H3
InChIKeyMXCDQRNMBDQEIS-UHFFFAOYSA-N
MW455.87 g/mol
LogP3.82
Rot. Bonds7

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 58042264) has the molecular formula C19H16ClF2N3O4S and a molecular weight of 455.87 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID58042264
Molecular FormulaC19H16ClF2N3O4S
Molecular Weight455.87 g/mol
Exact Mass455.05
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc(Cl)c(F)cc2F)c(OC)c1
InChIInChI=1S/C19H16ClF2N3O4S/c1-28-13-5-4-12(17(8-13)29-2)11-25(19-23-6-3-7-24-19)30(26,27)18-9-14(20)15(21)10-16(18)22/h3-10H,11H2,1-2H3
InChIKeyMXCDQRNMBDQEIS-UHFFFAOYSA-N
XLogP3.82
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide (CID 58042264) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide is COc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc(Cl)c(F)cc2F)c(OC)c1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is MXCDQRNMBDQEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O4S/c1-28-13-5-4-12(17(8-13)29-2)11-25(19-23-6-3-7-24-19)30(26,27)18-9-14(20)15(21)10-16(18)22/h3-10H,11H2,1-2H3.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 455.87 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 58042264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).