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

C19H16F5N3O2S — CID 22205631

IUPACN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIInChI=1S/C19H16F5N3O2S/c1-2-3-11-4-6-12(7-5-11)30(28,29)26-14-8-9-27(25-14)10-13-15(20)17(22)19(24)18(23)16(13)21/h4-9H,2-3,10H2,1H3,(H,25,26)
InChIKeyJAROVQUBVVDOPU-UHFFFAOYSA-N
MW445.41 g/mol
LogP4.38
Rot. Bonds7

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

N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide (PubChem CID 22205631) has the molecular formula C19H16F5N3O2S and a molecular weight of 445.41 g/mol. Its IUPAC name is N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
PubChem CID22205631
Molecular FormulaC19H16F5N3O2S
Molecular Weight445.41 g/mol
Exact Mass445.09
IUPAC NameN-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIInChI=1S/C19H16F5N3O2S/c1-2-3-11-4-6-12(7-5-11)30(28,29)26-14-8-9-27(25-14)10-13-15(20)17(22)19(24)18(23)16(13)21/h4-9H,2-3,10H2,1H3,(H,25,26)
InChIKeyJAROVQUBVVDOPU-UHFFFAOYSA-N
XLogP4.38
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 54.38
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

4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22205634
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
CID 22204619
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide
CID 22205652
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide
CID 22205657
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzenesulfonamide
CID 22203546
4-methyl-N-(1-propylpyrazol-3-yl)benzenesulfonamide
CID 53017323
N-(2,6-difluorophenyl)-4-propylbenzenesulfonamide
CID 8500875
4-ethyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 22206833
4-chloro-N-(1-ethylpyrazol-3-yl)benzenesulfonamide
CID 22209166
4-chloro-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22206918
4-propyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 50842192
N-[4-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide
CID 22201934

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide (CID 22205631) is N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1.
What is the InChIKey of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide?
The InChIKey is JAROVQUBVVDOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N3O2S/c1-2-3-11-4-6-12(7-5-11)30(28,29)26-14-8-9-27(25-14)10-13-15(20)17(22)19(24)18(23)16(13)21/h4-9H,2-3,10H2,1H3,(H,25,26).
What are the key properties of N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide?
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide has a molecular weight of 445.41 g/mol, XLogP of 4.38, 7 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]-4-propylbenzenesulfonamide is sourced from PubChem (CID 22205631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).