3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide

C27H21Cl2NO5S — CID 53473572

IUPAC3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide
SMILESCCOc1ccc(Oc2ccc(S(=O)(=O)NC(=O)c3cccc(-c4ccc(Cl)c(Cl)c4)c3)cc2)cc1
InChIInChI=1S/C27H21Cl2NO5S/c1-2-34-21-7-9-22(10-8-21)35-23-11-13-24(14-12-23)36(32,33)30-27(31)20-5-3-4-18(16-20)19-6-15-25(28)26(29)17-19/h3-17H,2H2,1H3,(H,30,31)
InChIKeyNTOKZWCGGSZEAX-UHFFFAOYSA-N
MW542.44 g/mol
LogP6.97
Rot. Bonds8

About 3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide

3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide (PubChem CID 53473572) has the molecular formula C27H21Cl2NO5S and a molecular weight of 542.44 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide
PubChem CID53473572
Molecular FormulaC27H21Cl2NO5S
Molecular Weight542.44 g/mol
Exact Mass541.05
IUPAC Name3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide
SMILESCCOc1ccc(Oc2ccc(S(=O)(=O)NC(=O)c3cccc(-c4ccc(Cl)c(Cl)c4)c3)cc2)cc1
InChIInChI=1S/C27H21Cl2NO5S/c1-2-34-21-7-9-22(10-8-21)35-23-11-13-24(14-12-23)36(32,33)30-27(31)20-5-3-4-18(16-20)19-6-15-25(28)26(29)17-19/h3-17H,2H2,1H3,(H,30,31)
InChIKeyNTOKZWCGGSZEAX-UHFFFAOYSA-N
XLogP6.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dichlorophenyl)-N-[4-(2-methoxyphenoxy)phenyl]sulfonylbenzamide
CID 53473480
4,5-dichloro-N-(4-ethoxyphenyl)sulfonyl-1H-pyrrole-2-carboxamide
CID 78884546
4-phenoxy-N-(4-phenylphenyl)sulfonylbenzamide
CID 53473228
N-(benzenesulfonyl)-3,4-dichlorobenzamide
CID 47108670
2-bromo-5-chloro-N-(4-ethoxyphenyl)sulfonylbenzamide
CID 78895773
1-[3-(4-ethoxyphenyl)phenyl]propan-1-one
CID 54912382
N-(4-chlorophenyl)sulfonyl-4-pyridin-3-yloxybenzamide
CID 60589032
N'-(4-ethoxyphenyl)sulfonyl-3-(2-methylpropoxy)benzohydrazide
CID 8624005
1-[3-(4-ethoxyphenyl)phenyl]-2-methylpropan-1-one
CID 94278974
N-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)acetamide
CID 166208857
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)sulfonylprop-2-enamide
CID 52636492
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
CID 22007146

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide (CID 53473572) is 3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide is CCOc1ccc(Oc2ccc(S(=O)(=O)NC(=O)c3cccc(-c4ccc(Cl)c(Cl)c4)c3)cc2)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide?
The InChIKey is NTOKZWCGGSZEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2NO5S/c1-2-34-21-7-9-22(10-8-21)35-23-11-13-24(14-12-23)36(32,33)30-27(31)20-5-3-4-18(16-20)19-6-15-25(28)26(29)17-19/h3-17H,2H2,1H3,(H,30,31).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide?
3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide has a molecular weight of 542.44 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[4-(4-ethoxyphenoxy)phenyl]sulfonylbenzamide is sourced from PubChem (CID 53473572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).