N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide

C21H16F3N3O2S — CID 4775868

IUPACN-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1ccc2ccccc2c1
InChIInChI=1S/C21H16F3N3O2S/c22-21(23,24)18-7-3-4-15(10-18)13-27-14-19(12-25-27)26-30(28,29)20-9-8-16-5-1-2-6-17(16)11-20/h1-12,14,26H,13H2
InChIKeyKLUJMRMZZXXLCU-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.90
Rot. Bonds5

About N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide

N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide (PubChem CID 4775868) has the molecular formula C21H16F3N3O2S and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide
PubChem CID4775868
Molecular FormulaC21H16F3N3O2S
Molecular Weight431.44 g/mol
Exact Mass431.09
IUPAC NameN-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1ccc2ccccc2c1
InChIInChI=1S/C21H16F3N3O2S/c22-21(23,24)18-7-3-4-15(10-18)13-27-14-19(12-25-27)26-30(28,29)20-9-8-16-5-1-2-6-17(16)11-20/h1-12,14,26H,13H2
InChIKeyKLUJMRMZZXXLCU-UHFFFAOYSA-N
XLogP4.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide?
The IUPAC name of N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide (CID 4775868) is N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide is O=S(=O)(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1ccc2ccccc2c1.
What is the InChIKey of N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide?
The InChIKey is KLUJMRMZZXXLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S/c22-21(23,24)18-7-3-4-15(10-18)13-27-14-19(12-25-27)26-30(28,29)20-9-8-16-5-1-2-6-17(16)11-20/h1-12,14,26H,13H2.
What are the key properties of N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide?
N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide has a molecular weight of 431.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 4775868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).