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

C25H20ClFN2O3S2 — CID 46350963

IUPAC[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C25H20ClFN2O3S2/c1-14-3-12-20(15(2)13-14)29-25-24(34(31,32)19-10-6-17(26)7-11-19)21(28)23(33-25)22(30)16-4-8-18(27)9-5-16/h3-13,29H,28H2,1-2H3
InChIKeyXTJSHADYOKONMR-UHFFFAOYSA-N
MW515.03 g/mol
LogP6.55
Rot. Bonds6

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

[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone (PubChem CID 46350963) has the molecular formula C25H20ClFN2O3S2 and a molecular weight of 515.03 g/mol. Its IUPAC name is [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone
PubChem CID46350963
Molecular FormulaC25H20ClFN2O3S2
Molecular Weight515.03 g/mol
Exact Mass514.06
IUPAC Name[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C25H20ClFN2O3S2/c1-14-3-12-20(15(2)13-14)29-25-24(34(31,32)19-10-6-17(26)7-11-19)21(28)23(33-25)22(30)16-4-8-18(27)9-5-16/h3-13,29H,28H2,1-2H3
InChIKeyXTJSHADYOKONMR-UHFFFAOYSA-N
XLogP6.55
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone (CID 46350963) is [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone is Cc1ccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is XTJSHADYOKONMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3S2/c1-14-3-12-20(15(2)13-14)29-25-24(34(31,32)19-10-6-17(26)7-11-19)21(28)23(33-25)22(30)16-4-8-18(27)9-5-16/h3-13,29H,28H2,1-2H3.
What are the key properties of [3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone?
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 515.03 g/mol, XLogP of 6.55, 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-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 46350963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).