[3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone

C26H23ClN2O5S2 — CID 46350855

IUPAC[3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
SMILESCCOc1ccc(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23ClN2O5S2/c1-3-34-20-10-8-18(9-11-20)29-26-25(36(31,32)21-14-12-19(33-2)13-15-21)22(28)24(35-26)23(30)16-4-6-17(27)7-5-16/h4-15,29H,3,28H2,1-2H3
InChIKeyAFZZRKFAKNGDKD-UHFFFAOYSA-N
MW543.07 g/mol
LogP6.20
Rot. Bonds9

About [3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone

[3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone (PubChem CID 46350855) has the molecular formula C26H23ClN2O5S2 and a molecular weight of 543.07 g/mol. Its IUPAC name is [3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
PubChem CID46350855
Molecular FormulaC26H23ClN2O5S2
Molecular Weight543.07 g/mol
Exact Mass542.07
IUPAC Name[3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
SMILESCCOc1ccc(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23ClN2O5S2/c1-3-34-20-10-8-18(9-11-20)29-26-25(36(31,32)21-14-12-19(33-2)13-15-21)22(28)24(35-26)23(30)16-4-6-17(27)7-5-16/h4-15,29H,3,28H2,1-2H3
InChIKeyAFZZRKFAKNGDKD-UHFFFAOYSA-N
XLogP6.20
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
CID 46350977
[3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
CID 46350864
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2-methoxyanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
CID 46350935
[3-amino-4-(benzenesulfonyl)-5-(4-chloroanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350732
[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350847
[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone
CID 16956216
[3-amino-5-(2-fluoroanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350885
[3-amino-5-(2-ethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350902
[3-amino-5-(4-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(3-methoxyphenyl)methanone
CID 46350821
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(4-methylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350956
[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350750
[3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350927

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone (CID 46350855) is [3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone is CCOc1ccc(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone?
The InChIKey is AFZZRKFAKNGDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S2/c1-3-34-20-10-8-18(9-11-20)29-26-25(36(31,32)21-14-12-19(33-2)13-15-21)22(28)24(35-26)23(30)16-4-6-17(27)7-5-16/h4-15,29H,3,28H2,1-2H3.
What are the key properties of [3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone?
[3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone has a molecular weight of 543.07 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 46350855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).