[3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone

C25H21BrN2O3S2 — CID 46350988

IUPAC[3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3ccccc3)c(S(=O)(=O)c3ccc(Br)cc3)c2N)c(C)c1
InChIInChI=1S/C25H21BrN2O3S2/c1-15-8-13-20(16(2)14-15)22(29)23-21(27)24(25(32-23)28-18-6-4-3-5-7-18)33(30,31)19-11-9-17(26)10-12-19/h3-14,28H,27H2,1-2H3
InChIKeyOVMMTJCGUGDALW-UHFFFAOYSA-N
MW541.49 g/mol
LogP6.52
Rot. Bonds6

About [3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone

[3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 46350988) has the molecular formula C25H21BrN2O3S2 and a molecular weight of 541.49 g/mol. Its IUPAC name is [3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
PubChem CID46350988
Molecular FormulaC25H21BrN2O3S2
Molecular Weight541.49 g/mol
Exact Mass540.02
IUPAC Name[3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3ccccc3)c(S(=O)(=O)c3ccc(Br)cc3)c2N)c(C)c1
InChIInChI=1S/C25H21BrN2O3S2/c1-15-8-13-20(16(2)14-15)22(29)23-21(27)24(25(32-23)28-18-6-4-3-5-7-18)33(30,31)19-11-9-17(26)10-12-19/h3-14,28H,27H2,1-2H3
InChIKeyOVMMTJCGUGDALW-UHFFFAOYSA-N
XLogP6.52
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)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-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone (CID 46350988) is [3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)c2sc(Nc3ccccc3)c(S(=O)(=O)c3ccc(Br)cc3)c2N)c(C)c1.
What is the InChIKey of [3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is OVMMTJCGUGDALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O3S2/c1-15-8-13-20(16(2)14-15)22(29)23-21(27)24(25(32-23)28-18-6-4-3-5-7-18)33(30,31)19-11-9-17(26)10-12-19/h3-14,28H,27H2,1-2H3.
What are the key properties of [3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone?
[3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 541.49 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 46350988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).