4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide

C21H13ClN2O5S — CID 3291661

IUPAC4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
SMILESN#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)OC3)cc1
InChIInChI=1S/C21H13ClN2O5S/c22-19-2-1-3-20(18(19)11-23)29-15-6-8-16(9-7-15)30(26,27)24-14-5-4-13-12-28-21(25)17(13)10-14/h1-10,24H,12H2
InChIKeyYMYZHPKAZNRIMJ-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.48
Rot. Bonds5

About 4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide

4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide (PubChem CID 3291661) has the molecular formula C21H13ClN2O5S and a molecular weight of 440.86 g/mol. Its IUPAC name is 4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
PubChem CID3291661
Molecular FormulaC21H13ClN2O5S
Molecular Weight440.86 g/mol
Exact Mass440.02
IUPAC Name4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
SMILESN#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)OC3)cc1
InChIInChI=1S/C21H13ClN2O5S/c22-19-2-1-3-20(18(19)11-23)29-15-6-8-16(9-7-15)30(26,27)24-14-5-4-13-12-28-21(25)17(13)10-14/h1-10,24H,12H2
InChIKeyYMYZHPKAZNRIMJ-UHFFFAOYSA-N
XLogP4.48
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
CID 3765000
4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide
CID 10230368
2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
CID 21062512
4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3816310
4-(3-chloro-2-cyanophenoxy)-N-[(2,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 3868728
4-(3-chloro-2-cyanophenoxy)-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 6733541
N-(3-oxo-1H-2-benzofuran-5-yl)methanesulfonamide
CID 738096
2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 90192191
methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate
CID 3773867
2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile
CID 3764651
4-(2-chlorophenoxy)-N-(4-nitrophenyl)benzenesulfonamide
CID 3535744
2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide?
The IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide (CID 3291661) is 4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide is N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)OC3)cc1.
What is the InChIKey of 4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide?
The InChIKey is YMYZHPKAZNRIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O5S/c22-19-2-1-3-20(18(19)11-23)29-15-6-8-16(9-7-15)30(26,27)24-14-5-4-13-12-28-21(25)17(13)10-14/h1-10,24H,12H2.
What are the key properties of 4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide?
4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide has a molecular weight of 440.86 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide is sourced from PubChem (CID 3291661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).