N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide

C22H21F2NO4S — CID 42841963

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2C)cc1OC
InChIInChI=1S/C22H21F2NO4S/c1-15-12-18(24)7-11-22(15)30(26,27)25(19-8-5-17(23)6-9-19)14-16-4-10-20(28-2)21(13-16)29-3/h4-13H,14H2,1-3H3
InChIKeyMNKVVJDEILHWAS-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.69
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide

N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide (PubChem CID 42841963) has the molecular formula C22H21F2NO4S and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
PubChem CID42841963
Molecular FormulaC22H21F2NO4S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2C)cc1OC
InChIInChI=1S/C22H21F2NO4S/c1-15-12-18(24)7-11-22(15)30(26,27)25(19-8-5-17(23)6-9-19)14-16-4-10-20(28-2)21(13-16)29-3/h4-13H,14H2,1-3H3
InChIKeyMNKVVJDEILHWAS-UHFFFAOYSA-N
XLogP4.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 46022510
N-[(3,4-dimethoxyphenyl)methyl]-5-fluoro-2-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 46023083
N-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 162650214
N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 46023288
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42841619
2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 46022483
N-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 46152667
4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 113095871
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 99956197
N-benzyl-5-fluoro-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 46022824
N-[(3,4-dimethoxyphenyl)methyl]-N-(4-methylphenyl)propane-2-sulfonamide
CID 42841784
N-(3,4-dimethoxyphenyl)-N-[(3-fluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 42841912

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide (CID 42841963) is N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide is COc1ccc(CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide?
The InChIKey is MNKVVJDEILHWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO4S/c1-15-12-18(24)7-11-22(15)30(26,27)25(19-8-5-17(23)6-9-19)14-16-4-10-20(28-2)21(13-16)29-3/h4-13H,14H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide has a molecular weight of 433.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 42841963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).