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

C25H21ClN2O5S2 — CID 46350864

IUPAC[3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(S(=O)(=O)c2c(Nc3ccccc3OC)sc(C(=O)c3ccc(Cl)cc3)c2N)cc1
InChIInChI=1S/C25H21ClN2O5S2/c1-32-17-11-13-18(14-12-17)35(30,31)24-21(27)23(22(29)15-7-9-16(26)10-8-15)34-25(24)28-19-5-3-4-6-20(19)33-2/h3-14,28H,27H2,1-2H3
InChIKeyHBXPPRZIXSNYJK-UHFFFAOYSA-N
MW529.04 g/mol
LogP5.81
Rot. Bonds8

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

[3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone (PubChem CID 46350864) has the molecular formula C25H21ClN2O5S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is [3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
PubChem CID46350864
Molecular FormulaC25H21ClN2O5S2
Molecular Weight529.04 g/mol
Exact Mass528.06
IUPAC Name[3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(S(=O)(=O)c2c(Nc3ccccc3OC)sc(C(=O)c3ccc(Cl)cc3)c2N)cc1
InChIInChI=1S/C25H21ClN2O5S2/c1-32-17-11-13-18(14-12-17)35(30,31)24-21(27)23(22(29)15-7-9-16(26)10-8-15)34-25(24)28-19-5-3-4-6-20(19)33-2/h3-14,28H,27H2,1-2H3
InChIKeyHBXPPRZIXSNYJK-UHFFFAOYSA-N
XLogP5.81
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone (CID 46350864) is [3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone is COc1ccc(S(=O)(=O)c2c(Nc3ccccc3OC)sc(C(=O)c3ccc(Cl)cc3)c2N)cc1.
What is the InChIKey of [3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone?
The InChIKey is HBXPPRZIXSNYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S2/c1-32-17-11-13-18(14-12-17)35(30,31)24-21(27)23(22(29)15-7-9-16(26)10-8-15)34-25(24)28-19-5-3-4-6-20(19)33-2/h3-14,28H,27H2,1-2H3.
What are the key properties of [3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone?
[3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone has a molecular weight of 529.04 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 46350864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).