4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide

C10H11ClF3NO2S — CID 116816137

IUPAC4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H11ClF3NO2S/c11-3-1-2-4-18(16,17)15-7-5-8(12)10(14)9(13)6-7/h5-6,15H,1-4H2
InChIKeyNWLRLEJIHRLBJM-UHFFFAOYSA-N
MW301.72 g/mol
LogP2.86
Rot. Bonds6

About 4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide

4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide (PubChem CID 116816137) has the molecular formula C10H11ClF3NO2S and a molecular weight of 301.72 g/mol. Its IUPAC name is 4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide
PubChem CID116816137
Molecular FormulaC10H11ClF3NO2S
Molecular Weight301.72 g/mol
Exact Mass301.02
IUPAC Name4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H11ClF3NO2S/c11-3-1-2-4-18(16,17)15-7-5-8(12)10(14)9(13)6-7/h5-6,15H,1-4H2
InChIKeyNWLRLEJIHRLBJM-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-fluorophenyl)-4-chlorobutane-1-sulfonamide
CID 116816273
4-chloro-N-(3-fluoro-4-hydroxyphenyl)butane-1-sulfonamide
CID 116816251
4-chloro-N-(5-chloro-2-fluorophenyl)butane-1-sulfonamide
CID 116815061
4-chloro-N-phenylbutane-1-sulfonamide
CID 116814759
4-chloro-N-(6-fluoro-3-pyridinyl)butane-1-sulfonamide
CID 103080603
4-chloro-N-(2,4-difluorophenyl)butane-1-sulfonamide
CID 116815122
4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 116815007
4-chloro-N-(3-methylsulfanylphenyl)butane-1-sulfonamide
CID 116814788
4-chloro-N-(3-methylphenyl)butane-1-sulfonamide
CID 116815142
N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide
CID 116816604
4-chloro-N-(4-phenylphenyl)butane-1-sulfonamide
CID 116814969
2-(propylamino)-N-(3,4,5-trifluorophenyl)ethanesulfonamide
CID 106056316

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide (CID 116816137) is 4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide is O=S(=O)(CCCCCl)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide?
The InChIKey is NWLRLEJIHRLBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NO2S/c11-3-1-2-4-18(16,17)15-7-5-8(12)10(14)9(13)6-7/h5-6,15H,1-4H2.
What are the key properties of 4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide?
4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide has a molecular weight of 301.72 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4,5-trifluorophenyl)butane-1-sulfonamide is sourced from PubChem (CID 116816137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).