4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide

C16H12Cl2FN3O2S — CID 4770751

IUPAC4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2FN3O2S/c17-12-2-5-15(6-3-12)25(23,24)21-14-8-20-22(10-14)9-11-1-4-13(19)7-16(11)18/h1-8,10,21H,9H2
InChIKeyYBTULTRVJVUCBY-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.18
Rot. Bonds5

About 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide

4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide (PubChem CID 4770751) has the molecular formula C16H12Cl2FN3O2S and a molecular weight of 400.26 g/mol. Its IUPAC name is 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide
PubChem CID4770751
Molecular FormulaC16H12Cl2FN3O2S
Molecular Weight400.26 g/mol
Exact Mass399.00
IUPAC Name4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2FN3O2S/c17-12-2-5-15(6-3-12)25(23,24)21-14-8-20-22(10-14)9-11-1-4-13(19)7-16(11)18/h1-8,10,21H,9H2
InChIKeyYBTULTRVJVUCBY-UHFFFAOYSA-N
XLogP4.18
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide (CID 4770751) is 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide is O=S(=O)(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide?
The InChIKey is YBTULTRVJVUCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FN3O2S/c17-12-2-5-15(6-3-12)25(23,24)21-14-8-20-22(10-14)9-11-1-4-13(19)7-16(11)18/h1-8,10,21H,9H2.
What are the key properties of 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide?
4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide has a molecular weight of 400.26 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 4770751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).