2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide

C18H19Cl2NO6S2 — CID 59850281

IUPAC2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide
SMILESCCCS(=O)(=O)NC(=O)Cc1cc(Cl)cc(Oc2ccc(S(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C18H19Cl2NO6S2/c1-3-6-29(25,26)21-18(22)9-12-7-13(19)10-14(8-12)27-17-5-4-15(11-16(17)20)28(2,23)24/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,21,22)
InChIKeyJEVOPRKKVXIORV-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.59
Rot. Bonds8

About 2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide

2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide (PubChem CID 59850281) has the molecular formula C18H19Cl2NO6S2 and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide.

Molecular Properties

Compound Name2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide
PubChem CID59850281
Molecular FormulaC18H19Cl2NO6S2
Molecular Weight480.39 g/mol
Exact Mass479.00
IUPAC Name2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide
SMILESCCCS(=O)(=O)NC(=O)Cc1cc(Cl)cc(Oc2ccc(S(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C18H19Cl2NO6S2/c1-3-6-29(25,26)21-18(22)9-12-7-13(19)10-14(8-12)27-17-5-4-15(11-16(17)20)28(2,23)24/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,21,22)
InChIKeyJEVOPRKKVXIORV-UHFFFAOYSA-N
XLogP3.59
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-chloro-4-ethylsulfonylphenoxy)-5-hydroxyphenyl]acetic acid
CID 69139589
[(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium
CID 143485401
[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 63086683
2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide
CID 68795047
3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride
CID 61372963
3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonamide
CID 61373703
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenoxy)-N-methylanilino]acetic acid
CID 11711148
2-(2-chloro-4-methylsulfonylphenoxy)-4,5-difluorophenol
CID 68843580
1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 62907691
2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid
CID 69162625
2-(2,4-dichlorophenoxy)-5-methylsulfonylaniline
CID 43448156
(E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine
CID 42623112

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide?
The IUPAC name of 2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide (CID 59850281) is 2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide.
What is the SMILES notation for 2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide?
The canonical SMILES for 2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide is CCCS(=O)(=O)NC(=O)Cc1cc(Cl)cc(Oc2ccc(S(C)(=O)=O)cc2Cl)c1.
What is the InChIKey of 2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide?
The InChIKey is JEVOPRKKVXIORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO6S2/c1-3-6-29(25,26)21-18(22)9-12-7-13(19)10-14(8-12)27-17-5-4-15(11-16(17)20)28(2,23)24/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide?
2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide has a molecular weight of 480.39 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide is sourced from PubChem (CID 59850281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).