[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone

C25H21FN2O4S2 — CID 22424305

IUPAC[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21FN2O4S2/c1-15-3-13-20(14-4-15)34(30,31)24-21(27)23(22(29)16-5-7-17(26)8-6-16)33-25(24)28-18-9-11-19(32-2)12-10-18/h3-14,28H,27H2,1-2H3
InChIKeyILSPWKITMYXZJM-UHFFFAOYSA-N
MW496.59 g/mol
LogP5.59
Rot. Bonds7

About [3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone

[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone (PubChem CID 22424305) has the molecular formula C25H21FN2O4S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is [3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
PubChem CID22424305
Molecular FormulaC25H21FN2O4S2
Molecular Weight496.59 g/mol
Exact Mass496.09
IUPAC Name[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21FN2O4S2/c1-15-3-13-20(14-4-15)34(30,31)24-21(27)23(22(29)16-5-7-17(26)8-6-16)33-25(24)28-18-9-11-19(32-2)12-10-18/h3-14,28H,27H2,1-2H3
InChIKeyILSPWKITMYXZJM-UHFFFAOYSA-N
XLogP5.59
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350847
[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone
CID 16956216
[3-amino-5-(2-fluoroanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350885
[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350750
[3-amino-5-(4-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(3-methoxyphenyl)methanone
CID 46350821
[3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 2144816
[3-amino-5-(2-ethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350902
[3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
CID 46350855
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
CID 46350977
[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 46350845
[3-amino-4-(benzenesulfonyl)-5-(4-chloroanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350732
[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-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone (CID 22424305) is [3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone is COc1ccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is ILSPWKITMYXZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S2/c1-15-3-13-20(14-4-15)34(30,31)24-21(27)23(22(29)16-5-7-17(26)8-6-16)33-25(24)28-18-9-11-19(32-2)12-10-18/h3-14,28H,27H2,1-2H3.
What are the key properties of [3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 496.59 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 22424305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).