[3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone

C27H26N2O3S2 — CID 16956120

IUPAC[3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3cc(C)ccc3C)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1
InChIInChI=1S/C27H26N2O3S2/c1-16-6-11-20(12-7-16)24(30)25-23(28)26(34(31,32)21-13-8-17(2)9-14-21)27(33-25)29-22-15-18(3)5-10-19(22)4/h5-15,29H,28H2,1-4H3
InChIKeyQFUBWIKZWIJTTJ-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.37
Rot. Bonds6

About [3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone

[3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone (PubChem CID 16956120) has the molecular formula C27H26N2O3S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is [3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone
PubChem CID16956120
Molecular FormulaC27H26N2O3S2
Molecular Weight490.65 g/mol
Exact Mass490.14
IUPAC Name[3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3cc(C)ccc3C)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1
InChIInChI=1S/C27H26N2O3S2/c1-16-6-11-20(12-7-16)24(30)25-23(28)26(34(31,32)21-13-8-17(2)9-14-21)27(33-25)29-22-15-18(3)5-10-19(22)4/h5-15,29H,28H2,1-4H3
InChIKeyQFUBWIKZWIJTTJ-UHFFFAOYSA-N
XLogP6.37
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 2144816
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350963
[3-amino-5-(2,3-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 16832860
[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350750
[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone
CID 16956216
[3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 16956124
[3-amino-5-(2,4-dimethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350910
[3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone
CID 2141314
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(4-methylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350956
[3-amino-4-(benzenesulfonyl)-5-(4-chloroanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350732
[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 22424305
[3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 16956242

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone (CID 16956120) is [3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2sc(Nc3cc(C)ccc3C)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1.
What is the InChIKey of [3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone?
The InChIKey is QFUBWIKZWIJTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S2/c1-16-6-11-20(12-7-16)24(30)25-23(28)26(34(31,32)21-13-8-17(2)9-14-21)27(33-25)29-22-15-18(3)5-10-19(22)4/h5-15,29H,28H2,1-4H3.
What are the key properties of [3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone?
[3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone has a molecular weight of 490.65 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 16956120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).