methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate

C20H15ClN2O7S3 — CID 3773867

IUPACmethyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(C)(=O)=O)c1NS(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C20H15ClN2O7S3/c1-29-20(24)19-18(17(11-31-19)32(2,25)26)23-33(27,28)13-8-6-12(7-9-13)30-16-5-3-4-15(21)14(16)10-22/h3-9,11,23H,1-2H3
InChIKeyWKOOFGDCPKQCAU-UHFFFAOYSA-N
MW527.00 g/mol
LogP4.06
Rot. Bonds7

About methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate

methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate (PubChem CID 3773867) has the molecular formula C20H15ClN2O7S3 and a molecular weight of 527.00 g/mol. Its IUPAC name is methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate
PubChem CID3773867
Molecular FormulaC20H15ClN2O7S3
Molecular Weight527.00 g/mol
Exact Mass525.97
IUPAC Namemethyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(C)(=O)=O)c1NS(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C20H15ClN2O7S3/c1-29-20(24)19-18(17(11-31-19)32(2,25)26)23-33(27,28)13-8-6-12(7-9-13)30-16-5-3-4-15(21)14(16)10-22/h3-9,11,23H,1-2H3
InChIKeyWKOOFGDCPKQCAU-UHFFFAOYSA-N
XLogP4.06
TPSA139.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
CID 3765000
methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate
CID 86594954
4-(3-chloro-2-cyanophenoxy)-N-[(2,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 3868728
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-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide
CID 10230368
2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 90192191
4-(3-chloro-2-cyanophenoxy)-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 6733541
4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
CID 3291661
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773
methyl 4-(2,3-dicyanophenoxy)benzoate
CID 902671

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate (CID 3773867) is methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate is COC(=O)c1scc(S(C)(=O)=O)c1NS(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1.
What is the InChIKey of methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate?
The InChIKey is WKOOFGDCPKQCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O7S3/c1-29-20(24)19-18(17(11-31-19)32(2,25)26)23-33(27,28)13-8-6-12(7-9-13)30-16-5-3-4-15(21)14(16)10-22/h3-9,11,23H,1-2H3.
What are the key properties of methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate?
methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate has a molecular weight of 527.00 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 3773867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).