[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone

C27H25ClN2O3S2 — CID 46350974

IUPAC[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3c(C)cccc3C)c(S(=O)(=O)c3ccc(Cl)cc3)c2N)c(C)c1
InChIInChI=1S/C27H25ClN2O3S2/c1-15-8-13-21(18(4)14-15)24(31)25-22(29)26(35(32,33)20-11-9-19(28)10-12-20)27(34-25)30-23-16(2)6-5-7-17(23)3/h5-14,30H,29H2,1-4H3
InChIKeyAILACTKEMUDXHL-UHFFFAOYSA-N
MW525.10 g/mol
LogP7.02
Rot. Bonds6

About [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone

[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 46350974) has the molecular formula C27H25ClN2O3S2 and a molecular weight of 525.10 g/mol. Its IUPAC name is [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
PubChem CID46350974
Molecular FormulaC27H25ClN2O3S2
Molecular Weight525.10 g/mol
Exact Mass524.10
IUPAC Name[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3c(C)cccc3C)c(S(=O)(=O)c3ccc(Cl)cc3)c2N)c(C)c1
InChIInChI=1S/C27H25ClN2O3S2/c1-15-8-13-21(18(4)14-15)24(31)25-22(29)26(35(32,33)20-11-9-19(28)10-12-20)27(34-25)30-23-16(2)6-5-7-17(23)3/h5-14,30H,29H2,1-4H3
InChIKeyAILACTKEMUDXHL-UHFFFAOYSA-N
XLogP7.02
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.10
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone (CID 46350974) is [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)c2sc(Nc3c(C)cccc3C)c(S(=O)(=O)c3ccc(Cl)cc3)c2N)c(C)c1.
What is the InChIKey of [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is AILACTKEMUDXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3S2/c1-15-8-13-21(18(4)14-15)24(31)25-22(29)26(35(32,33)20-11-9-19(28)10-12-20)27(34-25)30-23-16(2)6-5-7-17(23)3/h5-14,30H,29H2,1-4H3.
What are the key properties of [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone?
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 525.10 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 46350974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).