[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

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Related Compounds

[3-amino-4-(4-chlorophenyl)sulfonyl-5-(4-methylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350956
[3-amino-5-(3,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350927
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350974
[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350750
[3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350910
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2-methoxyanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350937
[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone
CID 16956216
[3-amino-4-(4-bromophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-phenylmethanone
CID 22589511
[3-amino-4-(benzenesulfonyl)-5-(4-chloroanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350732
[3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone
CID 16956120
[3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 16956242
[3-amino-5-(4-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(3-methoxyphenyl)methanone
CID 46350821

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).