2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide

C21H19ClFNO4S — CID 46022483

IUPAC2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2Cl)cc1OC
InChIInChI=1S/C21H19ClFNO4S/c1-27-19-12-11-17(13-20(19)28-2)24(14-15-7-9-16(23)10-8-15)29(25,26)21-6-4-3-5-18(21)22/h3-13H,14H2,1-2H3
InChIKeyMRQJRPOYBUREST-UHFFFAOYSA-N
MW435.90 g/mol
LogP4.89
Rot. Bonds7

About 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide

2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 46022483) has the molecular formula C21H19ClFNO4S and a molecular weight of 435.90 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
PubChem CID46022483
Molecular FormulaC21H19ClFNO4S
Molecular Weight435.90 g/mol
Exact Mass435.07
IUPAC Name2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2Cl)cc1OC
InChIInChI=1S/C21H19ClFNO4S/c1-27-19-12-11-17(13-20(19)28-2)24(14-15-7-9-16(23)10-8-15)29(25,26)21-6-4-3-5-18(21)22/h3-13H,14H2,1-2H3
InChIKeyMRQJRPOYBUREST-UHFFFAOYSA-N
XLogP4.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 54.89
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-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 162650214
N-[(4-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021895
N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
CID 42841963
N-benzyl-4-chloro-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021764
N-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 24719654
N-(3,4-dimethoxyphenyl)-4-fluoro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 46022040
N-[(3,4-dimethoxyphenyl)methyl]-5-fluoro-2-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 46023083
2-chloro-N-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360581
N-benzyl-2,4-difluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 32681303
N-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 42841888
N-(3,4-dimethoxyphenyl)-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 42841941

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide (CID 46022483) is 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide is COc1ccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2Cl)cc1OC.
What is the InChIKey of 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is MRQJRPOYBUREST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO4S/c1-27-19-12-11-17(13-20(19)28-2)24(14-15-7-9-16(23)10-8-15)29(25,26)21-6-4-3-5-18(21)22/h3-13H,14H2,1-2H3.
What are the key properties of 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 435.90 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 46022483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).