2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide

C19H13Cl2F2N3O2S — CID 138676014

IUPAC2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide
SMILESCc1c(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2F)cnn1C
InChIInChI=1S/C19H13Cl2F2N3O2S/c1-11-12(10-24-26(11)2)3-5-14-16(22)7-8-17(19(14)23)25-29(27,28)18-9-13(20)4-6-15(18)21/h4,6-10,25H,1-2H3
InChIKeyABCGEVJSGCULQG-UHFFFAOYSA-N
MW456.30 g/mol
LogP4.51
Rot. Bonds3

About 2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide

2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide (PubChem CID 138676014) has the molecular formula C19H13Cl2F2N3O2S and a molecular weight of 456.30 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide
PubChem CID138676014
Molecular FormulaC19H13Cl2F2N3O2S
Molecular Weight456.30 g/mol
Exact Mass455.01
IUPAC Name2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide
SMILESCc1c(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2F)cnn1C
InChIInChI=1S/C19H13Cl2F2N3O2S/c1-11-12(10-24-26(11)2)3-5-14-16(22)7-8-17(19(14)23)25-29(27,28)18-9-13(20)4-6-15(18)21/h4,6-10,25H,1-2H3
InChIKeyABCGEVJSGCULQG-UHFFFAOYSA-N
XLogP4.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide (CID 138676014) is 2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide is Cc1c(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2F)cnn1C.
What is the InChIKey of 2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide?
The InChIKey is ABCGEVJSGCULQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F2N3O2S/c1-11-12(10-24-26(11)2)3-5-14-16(22)7-8-17(19(14)23)25-29(27,28)18-9-13(20)4-6-15(18)21/h4,6-10,25H,1-2H3.
What are the key properties of 2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide?
2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide has a molecular weight of 456.30 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 138676014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).