N-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide

C16H13F4NO5S — CID 75458403

IUPACN-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)Nc2c(F)cc(C(C)=O)c(F)c2F)cc1OC
InChIInChI=1S/C16H13F4NO5S/c1-7(22)8-4-10(18)16(15(20)14(8)19)21-27(23,24)13-6-12(26-3)11(25-2)5-9(13)17/h4-6,21H,1-3H3
InChIKeyXRBUEAPIDKMOET-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.26
Rot. Bonds6

About N-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide

N-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide (PubChem CID 75458403) has the molecular formula C16H13F4NO5S and a molecular weight of 407.34 g/mol. Its IUPAC name is N-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide
PubChem CID75458403
Molecular FormulaC16H13F4NO5S
Molecular Weight407.34 g/mol
Exact Mass407.05
IUPAC NameN-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)Nc2c(F)cc(C(C)=O)c(F)c2F)cc1OC
InChIInChI=1S/C16H13F4NO5S/c1-7(22)8-4-10(18)16(15(20)14(8)19)21-27(23,24)13-6-12(26-3)11(25-2)5-9(13)17/h4-6,21H,1-3H3
InChIKeyXRBUEAPIDKMOET-UHFFFAOYSA-N
XLogP3.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4,5-dimethoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 35320406
2-fluoro-N-(4-iodo-2-methylphenyl)-4,5-dimethoxybenzenesulfonamide
CID 52575608
N-(cyclopropylmethyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 35324081
1-(2,5-difluoro-3-methoxyphenyl)ethanone
CID 84660399
2-fluoro-4,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605994
2-fluoro-4,5-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
CID 35292091
N-(2-acetyl-4,5-dimethoxyphenyl)methanesulfonamide
CID 70115907
2-fluoro-4,5-dimethoxy-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824947
2-amino-2-(2-fluoro-4,5-dimethoxyphenyl)sulfonylacetamide
CID 69223080
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide;hydrochloride
CID 119975991
1-(2,4-difluoro-5-methoxyphenyl)ethanone
CID 117280345
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide (CID 75458403) is N-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide is COc1cc(F)c(S(=O)(=O)Nc2c(F)cc(C(C)=O)c(F)c2F)cc1OC.
What is the InChIKey of N-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide?
The InChIKey is XRBUEAPIDKMOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO5S/c1-7(22)8-4-10(18)16(15(20)14(8)19)21-27(23,24)13-6-12(26-3)11(25-2)5-9(13)17/h4-6,21H,1-3H3.
What are the key properties of N-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide?
N-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide has a molecular weight of 407.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-2,3,6-trifluorophenyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 75458403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).