4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide

C18H17F3N4O3S — CID 133291403

IUPAC4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(-n2ccc(CNc3ccc(S(N)(=O)=O)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C18H17F3N4O3S/c1-28-14-4-2-13(3-5-14)25-9-8-12(24-25)11-23-17-7-6-15(29(22,26)27)10-16(17)18(19,20)21/h2-10,23H,11H2,1H3,(H2,22,26,27)
InChIKeyHGMJFWVJNHUJNE-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.16
Rot. Bonds6

About 4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide

4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 133291403) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is 4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID133291403
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(-n2ccc(CNc3ccc(S(N)(=O)=O)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C18H17F3N4O3S/c1-28-14-4-2-13(3-5-14)25-9-8-12(24-25)11-23-17-7-6-15(29(22,26)27)10-16(17)18(19,20)21/h2-10,23H,11H2,1H3,(H2,22,26,27)
InChIKeyHGMJFWVJNHUJNE-UHFFFAOYSA-N
XLogP3.16
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide (CID 133291403) is 4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide is COc1ccc(-n2ccc(CNc3ccc(S(N)(=O)=O)cc3C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HGMJFWVJNHUJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c1-28-14-4-2-13(3-5-14)25-9-8-12(24-25)11-23-17-7-6-15(29(22,26)27)10-16(17)18(19,20)21/h2-10,23H,11H2,1H3,(H2,22,26,27).
What are the key properties of 4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide?
4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 426.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133291403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).