2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide

C13H15ClFN3O2S — CID 71969877

IUPAC2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2cnn(C)c2)c(Cl)cc1F
InChIInChI=1S/C13H15ClFN3O2S/c1-9-5-13(11(14)6-12(9)15)21(19,20)17-4-3-10-7-16-18(2)8-10/h5-8,17H,3-4H2,1-2H3
InChIKeyLENSCWBXZSYRKI-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.04
Rot. Bonds5

About 2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide

2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide (PubChem CID 71969877) has the molecular formula C13H15ClFN3O2S and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
PubChem CID71969877
Molecular FormulaC13H15ClFN3O2S
Molecular Weight331.80 g/mol
Exact Mass331.06
IUPAC Name2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2cnn(C)c2)c(Cl)cc1F
InChIInChI=1S/C13H15ClFN3O2S/c1-9-5-13(11(14)6-12(9)15)21(19,20)17-4-3-10-7-16-18(2)8-10/h5-8,17H,3-4H2,1-2H3
InChIKeyLENSCWBXZSYRKI-UHFFFAOYSA-N
XLogP2.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide (CID 71969877) is 2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCCc2cnn(C)c2)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The InChIKey is LENSCWBXZSYRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2S/c1-9-5-13(11(14)6-12(9)15)21(19,20)17-4-3-10-7-16-18(2)8-10/h5-8,17H,3-4H2,1-2H3.
What are the key properties of 2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide has a molecular weight of 331.80 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 71969877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).