5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide

C18H14ClF3IN3O2S — CID 58133112

IUPAC5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(F)c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C18H14ClF3IN3O2S/c1-9-17(18(19)26(2)24-9)29(27,28)25-15-6-5-13(20)16(22)12(15)7-10-3-4-11(23)8-14(10)21/h3-6,8,25H,7H2,1-2H3
InChIKeyAWSQJCVGTLOGJW-UHFFFAOYSA-N
MW555.75 g/mol
LogP4.80
Rot. Bonds5

About 5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide

5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 58133112) has the molecular formula C18H14ClF3IN3O2S and a molecular weight of 555.75 g/mol. Its IUPAC name is 5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID58133112
Molecular FormulaC18H14ClF3IN3O2S
Molecular Weight555.75 g/mol
Exact Mass554.95
IUPAC Name5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(F)c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C18H14ClF3IN3O2S/c1-9-17(18(19)26(2)24-9)29(27,28)25-15-6-5-13(20)16(22)12(15)7-10-3-4-11(23)8-14(10)21/h3-6,8,25H,7H2,1-2H3
InChIKeyAWSQJCVGTLOGJW-UHFFFAOYSA-N
XLogP4.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.75
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide (CID 58133112) is 5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(F)c(F)c1Cc1ccc(I)cc1F.
What is the InChIKey of 5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is AWSQJCVGTLOGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3IN3O2S/c1-9-17(18(19)26(2)24-9)29(27,28)25-15-6-5-13(20)16(22)12(15)7-10-3-4-11(23)8-14(10)21/h3-6,8,25H,7H2,1-2H3.
What are the key properties of 5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide?
5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 555.75 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 58133112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).