4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide

C18H22FNO5S — CID 113095871

IUPAC4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(CN(C)S(=O)(=O)c2ccc(F)cc2C)cc(OC)c1OC
InChIInChI=1S/C18H22FNO5S/c1-12-8-14(19)6-7-17(12)26(21,22)20(2)11-13-9-15(23-3)18(25-5)16(10-13)24-4/h6-10H,11H2,1-5H3
InChIKeyTVWYUTSELZCIHJ-UHFFFAOYSA-N
MW383.44 g/mol
LogP2.98
Rot. Bonds7

About 4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide

4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 113095871) has the molecular formula C18H22FNO5S and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
PubChem CID113095871
Molecular FormulaC18H22FNO5S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(CN(C)S(=O)(=O)c2ccc(F)cc2C)cc(OC)c1OC
InChIInChI=1S/C18H22FNO5S/c1-12-8-14(19)6-7-17(12)26(21,22)20(2)11-13-9-15(23-3)18(25-5)16(10-13)24-4/h6-10H,11H2,1-5H3
InChIKeyTVWYUTSELZCIHJ-UHFFFAOYSA-N
XLogP2.98
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]benzenesulfonamide
CID 113095695
N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
CID 42841963
N-[(4-fluorophenyl)methyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 8797935
4-fluoro-N,2-dimethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47148979
N-(3-amino-2,2-dimethylpropyl)-4-fluoro-N,2-dimethylbenzenesulfonamide
CID 79652711
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,2,4-trimethylbenzenesulfonamide
CID 8778152
N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 602534
methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-N-methylbenzenesulfonamide
CID 166187697
2-bromo-N-[(4-bromophenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 55702998
methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate
CID 99606757
2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 55873231

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide (CID 113095871) is 4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide is COc1cc(CN(C)S(=O)(=O)c2ccc(F)cc2C)cc(OC)c1OC.
What is the InChIKey of 4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is TVWYUTSELZCIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO5S/c1-12-8-14(19)6-7-17(12)26(21,22)20(2)11-13-9-15(23-3)18(25-5)16(10-13)24-4/h6-10H,11H2,1-5H3.
What are the key properties of 4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 383.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 113095871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).