2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide

C22H15Cl3N2O4S — CID 68795047

IUPAC2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCc2ccc(Cl)cc2Oc2cc(Cl)cc(C#N)c2)c(Cl)c1
InChIInChI=1S/C22H15Cl3N2O4S/c1-32(29,30)18-4-5-19(20(25)10-18)22(28)27-12-14-2-3-15(23)9-21(14)31-17-7-13(11-26)6-16(24)8-17/h2-10H,12H2,1H3,(H,27,28)
InChIKeyULSDXXXTSVWWOW-UHFFFAOYSA-N
MW509.80 g/mol
LogP5.64
Rot. Bonds6

About 2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide

2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide (PubChem CID 68795047) has the molecular formula C22H15Cl3N2O4S and a molecular weight of 509.80 g/mol. Its IUPAC name is 2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide
PubChem CID68795047
Molecular FormulaC22H15Cl3N2O4S
Molecular Weight509.80 g/mol
Exact Mass507.98
IUPAC Name2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCc2ccc(Cl)cc2Oc2cc(Cl)cc(C#N)c2)c(Cl)c1
InChIInChI=1S/C22H15Cl3N2O4S/c1-32(29,30)18-4-5-19(20(25)10-18)22(28)27-12-14-2-3-15(23)9-21(14)31-17-7-13(11-26)6-16(24)8-17/h2-10H,12H2,1H3,(H,27,28)
InChIKeyULSDXXXTSVWWOW-UHFFFAOYSA-N
XLogP5.64
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.80
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methyl]-2,4-dimethoxybenzamide
CID 59451502
1-[4-chloro-2-(3-methylsulfonylphenoxy)phenyl]-N-methylmethanamine
CID 114856483
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 21079637
4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid
CID 123975807
2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide
CID 71214645
2,4-dichloro-N-[[4-(dimethylsulfamoyl)phenyl]methyl]benzamide
CID 14715683
2-[[(2,4-dichlorobenzoyl)amino]methyl]-4,5-dimethoxybenzenesulfonyl chloride
CID 46741538
4-bromo-2-chloro-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359737
3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
CID 89267976
N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-pyrimidin-2-yloxybenzamide
CID 24743430
2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide
CID 59850281
N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide
CID 11505476

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide (CID 68795047) is 2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)NCc2ccc(Cl)cc2Oc2cc(Cl)cc(C#N)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide?
The InChIKey is ULSDXXXTSVWWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N2O4S/c1-32(29,30)18-4-5-19(20(25)10-18)22(28)27-12-14-2-3-15(23)9-21(14)31-17-7-13(11-26)6-16(24)8-17/h2-10H,12H2,1H3,(H,27,28).
What are the key properties of 2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide?
2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide has a molecular weight of 509.80 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 68795047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).