N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide

C20H12F5N3O2S — CID 22205652

IUPACN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccc2ccccc2c1
InChIInChI=1S/C20H12F5N3O2S/c21-16-14(17(22)19(24)20(25)18(16)23)10-28-8-7-15(26-28)27-31(29,30)13-6-5-11-3-1-2-4-12(11)9-13/h1-9H,10H2,(H,26,27)
InChIKeyFCCAHXHMGZTVTL-UHFFFAOYSA-N
MW453.39 g/mol
LogP4.58
Rot. Bonds5

About N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide

N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide (PubChem CID 22205652) has the molecular formula C20H12F5N3O2S and a molecular weight of 453.39 g/mol. Its IUPAC name is N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide
PubChem CID22205652
Molecular FormulaC20H12F5N3O2S
Molecular Weight453.39 g/mol
Exact Mass453.06
IUPAC NameN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccc2ccccc2c1
InChIInChI=1S/C20H12F5N3O2S/c21-16-14(17(22)19(24)20(25)18(16)23)10-28-8-7-15(26-28)27-31(29,30)13-6-5-11-3-1-2-4-12(11)9-13/h1-9H,10H2,(H,26,27)
InChIKeyFCCAHXHMGZTVTL-UHFFFAOYSA-N
XLogP4.58
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide
CID 4775946
4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22205634
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
CID 22205631
3,4-difluoro-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 22206847
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]naphthalene-2-sulfonamide
CID 4775494
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide
CID 22205657
4-methoxy-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 17022744
3,5-dimethyl-1-phenyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-4-sulfonamide
CID 22205620
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzenesulfonamide
CID 22203546
4-ethyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 22206833
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]naphthalene-2-sulfonamide
CID 22204834
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 19285589

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide (CID 22205652) is N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide is O=S(=O)(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccc2ccccc2c1.
What is the InChIKey of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide?
The InChIKey is FCCAHXHMGZTVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5N3O2S/c21-16-14(17(22)19(24)20(25)18(16)23)10-28-8-7-15(26-28)27-31(29,30)13-6-5-11-3-1-2-4-12(11)9-13/h1-9H,10H2,(H,26,27).
What are the key properties of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide?
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide has a molecular weight of 453.39 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 22205652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).