4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline

C18H15ClF3N3O2S — CID 146136870

IUPAC4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline
SMILESCS(=O)(=O)c1cc(NCc2ccc(-n3ccc(C(F)(F)F)n3)cc2)ccc1Cl
InChIInChI=1S/C18H15ClF3N3O2S/c1-28(26,27)16-10-13(4-7-15(16)19)23-11-12-2-5-14(6-3-12)25-9-8-17(24-25)18(20,21)22/h2-10,23H,11H2,1H3
InChIKeyDAXBFYAHNUIEAS-UHFFFAOYSA-N
MW429.85 g/mol
LogP4.56
Rot. Bonds5

About 4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline

4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline (PubChem CID 146136870) has the molecular formula C18H15ClF3N3O2S and a molecular weight of 429.85 g/mol. Its IUPAC name is 4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline
PubChem CID146136870
Molecular FormulaC18H15ClF3N3O2S
Molecular Weight429.85 g/mol
Exact Mass429.05
IUPAC Name4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline
SMILESCS(=O)(=O)c1cc(NCc2ccc(-n3ccc(C(F)(F)F)n3)cc2)ccc1Cl
InChIInChI=1S/C18H15ClF3N3O2S/c1-28(26,27)16-10-13(4-7-15(16)19)23-11-12-2-5-14(6-3-12)25-9-8-17(24-25)18(20,21)22/h2-10,23H,11H2,1H3
InChIKeyDAXBFYAHNUIEAS-UHFFFAOYSA-N
XLogP4.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline?
The IUPAC name of 4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline (CID 146136870) is 4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline.
What is the SMILES notation for 4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline?
The canonical SMILES for 4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline is CS(=O)(=O)c1cc(NCc2ccc(-n3ccc(C(F)(F)F)n3)cc2)ccc1Cl.
What is the InChIKey of 4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline?
The InChIKey is DAXBFYAHNUIEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O2S/c1-28(26,27)16-10-13(4-7-15(16)19)23-11-12-2-5-14(6-3-12)25-9-8-17(24-25)18(20,21)22/h2-10,23H,11H2,1H3.
What are the key properties of 4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline?
4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline has a molecular weight of 429.85 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylsulfonyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]aniline is sourced from PubChem (CID 146136870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).