4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide

C20H18F5N3O2S — CID 22205634

IUPAC4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIInChI=1S/C20H18F5N3O2S/c1-20(2,3)11-4-6-12(7-5-11)31(29,30)27-14-8-9-28(26-14)10-13-15(21)17(23)19(25)18(24)16(13)22/h4-9H,10H2,1-3H3,(H,26,27)
InChIKeyPZWJBPKLXXXLNV-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.73
Rot. Bonds5

About 4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide

4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide (PubChem CID 22205634) has the molecular formula C20H18F5N3O2S and a molecular weight of 459.44 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
PubChem CID22205634
Molecular FormulaC20H18F5N3O2S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Name4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIInChI=1S/C20H18F5N3O2S/c1-20(2,3)11-4-6-12(7-5-11)31(29,30)27-14-8-9-28(26-14)10-13-15(21)17(23)19(25)18(24)16(13)22/h4-9H,10H2,1-3H3,(H,26,27)
InChIKeyPZWJBPKLXXXLNV-UHFFFAOYSA-N
XLogP4.73
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.73
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-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
CID 22205631
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide
CID 22205652
4-tert-butyl-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22203594
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide
CID 22205657
4-chloro-N-(1-ethylpyrazol-3-yl)benzenesulfonamide
CID 22209166
2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22205592
4-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 19578079
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzenesulfonamide
CID 22203546
4-tert-butyl-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 104821544
4-methyl-N-(1-propylpyrazol-3-yl)benzenesulfonamide
CID 53017323
2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19286857
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
CID 22204619

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide (CID 22205634) is 4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The InChIKey is PZWJBPKLXXXLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O2S/c1-20(2,3)11-4-6-12(7-5-11)31(29,30)27-14-8-9-28(26-14)10-13-15(21)17(23)19(25)18(24)16(13)22/h4-9H,10H2,1-3H3,(H,26,27).
What are the key properties of 4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide has a molecular weight of 459.44 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22205634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).