N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide

C19H22F3NO2S — CID 166804772

IUPACN-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide
SMILESCCCC(CCC)NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C19H22F3NO2S/c1-3-5-14(6-4-2)23-26(24,25)15-9-7-13(8-10-15)16-11-18(21)19(22)12-17(16)20/h7-12,14,23H,3-6H2,1-2H3
InChIKeyGSYQTLNFEXHXMU-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.02
Rot. Bonds8

About N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide

N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide (PubChem CID 166804772) has the molecular formula C19H22F3NO2S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide
PubChem CID166804772
Molecular FormulaC19H22F3NO2S
Molecular Weight385.45 g/mol
Exact Mass385.13
IUPAC NameN-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide
SMILESCCCC(CCC)NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C19H22F3NO2S/c1-3-5-14(6-4-2)23-26(24,25)15-9-7-13(8-10-15)16-11-18(21)19(22)12-17(16)20/h7-12,14,23H,3-6H2,1-2H3
InChIKeyGSYQTLNFEXHXMU-UHFFFAOYSA-N
XLogP5.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-hydroxyhexan-3-yl]-4-(2,4,6-trifluorophenyl)benzenesulfonamide
CID 129034613
4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide
CID 130254013
4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide
CID 130254293
4-fluoro-3-(hydroxymethyl)-N-octan-4-ylbenzenesulfonamide
CID 106022413
3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide
CID 106055487
N-nonan-4-ylbenzenesulfonamide
CID 174769116
4-methyl-N-octan-3-ylbenzenesulfonamide
CID 11822147
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
5-amino-2,3-difluoro-N-hexan-3-ylbenzenesulfonamide
CID 65021029
3-acetyl-N-hexan-3-ylbenzenesulfonamide
CID 55031108
4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
CID 114132220

Frequently Asked Questions

What is the IUPAC name of N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide?
The IUPAC name of N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide (CID 166804772) is N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide.
What is the SMILES notation for N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide?
The canonical SMILES for N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide is CCCC(CCC)NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2F)cc1.
What is the InChIKey of N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide?
The InChIKey is GSYQTLNFEXHXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2S/c1-3-5-14(6-4-2)23-26(24,25)15-9-7-13(8-10-15)16-11-18(21)19(22)12-17(16)20/h7-12,14,23H,3-6H2,1-2H3.
What are the key properties of N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide?
N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide has a molecular weight of 385.45 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide is sourced from PubChem (CID 166804772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).