5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide

C19H15ClF3N3O4S — CID 66653220

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ncc(F)cn2)S(=O)(=O)c2cc(Cl)c(F)cc2F)c(OC)c1
InChIInChI=1S/C19H15ClF3N3O4S/c1-29-13-4-3-11(17(5-13)30-2)10-26(19-24-8-12(21)9-25-19)31(27,28)18-6-14(20)15(22)7-16(18)23/h3-9H,10H2,1-2H3
InChIKeyRBBIPZBERHQYSU-UHFFFAOYSA-N
MW473.86 g/mol
LogP3.96
Rot. Bonds7

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide (PubChem CID 66653220) has the molecular formula C19H15ClF3N3O4S and a molecular weight of 473.86 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
PubChem CID66653220
Molecular FormulaC19H15ClF3N3O4S
Molecular Weight473.86 g/mol
Exact Mass473.04
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ncc(F)cn2)S(=O)(=O)c2cc(Cl)c(F)cc2F)c(OC)c1
InChIInChI=1S/C19H15ClF3N3O4S/c1-29-13-4-3-11(17(5-13)30-2)10-26(19-24-8-12(21)9-25-19)31(27,28)18-6-14(20)15(22)7-16(18)23/h3-9H,10H2,1-2H3
InChIKeyRBBIPZBERHQYSU-UHFFFAOYSA-N
XLogP3.96
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.86
LogP ≤ 53.96
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-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide (CID 66653220) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide is COc1ccc(CN(c2ncc(F)cn2)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-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
The InChIKey is RBBIPZBERHQYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O4S/c1-29-13-4-3-11(17(5-13)30-2)10-26(19-24-8-12(21)9-25-19)31(27,28)18-6-14(20)15(22)7-16(18)23/h3-9H,10H2,1-2H3.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide has a molecular weight of 473.86 g/mol, XLogP of 3.96, 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-(5-fluoropyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 66653220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).