4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide

C21H18ClF2NO3S — CID 18207405

IUPAC4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C21H18ClF2NO3S/c1-28-21-11-4-16(12-20(21)24)14-25(13-15-2-7-18(23)8-3-15)29(26,27)19-9-5-17(22)6-10-19/h2-12H,13-14H2,1H3
InChIKeyAGHGCSBHCNSVSI-UHFFFAOYSA-N
MW437.90 g/mol
LogP5.02
Rot. Bonds7

About 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide

4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 18207405) has the molecular formula C21H18ClF2NO3S and a molecular weight of 437.90 g/mol. Its IUPAC name is 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
PubChem CID18207405
Molecular FormulaC21H18ClF2NO3S
Molecular Weight437.90 g/mol
Exact Mass437.07
IUPAC Name4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C21H18ClF2NO3S/c1-28-21-11-4-16(12-20(21)24)14-25(13-15-2-7-18(23)8-3-15)29(26,27)19-9-5-17(22)6-10-19/h2-12H,13-14H2,1H3
InChIKeyAGHGCSBHCNSVSI-UHFFFAOYSA-N
XLogP5.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 141361157
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
3,5-dichloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 39794842
3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8800440
2,5-dichloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 4789845
6-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 39794843
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28544909
2-[(4-chlorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-N-hydroxyacetamide
CID 100984436
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide
CID 69475108
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 60681417
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 28956911

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (CID 18207405) is 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is AGHGCSBHCNSVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2NO3S/c1-28-21-11-4-16(12-20(21)24)14-25(13-15-2-7-18(23)8-3-15)29(26,27)19-9-5-17(22)6-10-19/h2-12H,13-14H2,1H3.
What are the key properties of 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 437.90 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 18207405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).