[3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone

C22H23FN2O3S2 — CID 16956124

IUPAC[3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
SMILESCCCS(=O)(=O)c1c(Nc2cc(C)ccc2C)sc(C(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C22H23FN2O3S2/c1-4-11-30(27,28)21-18(24)20(19(26)15-7-9-16(23)10-8-15)29-22(21)25-17-12-13(2)5-6-14(17)3/h5-10,12,25H,4,11,24H2,1-3H3
InChIKeyVKJWWZITRRFILU-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.24
Rot. Bonds7

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

[3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone (PubChem CID 16956124) has the molecular formula C22H23FN2O3S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is [3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
PubChem CID16956124
Molecular FormulaC22H23FN2O3S2
Molecular Weight446.57 g/mol
Exact Mass446.11
IUPAC Name[3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
SMILESCCCS(=O)(=O)c1c(Nc2cc(C)ccc2C)sc(C(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C22H23FN2O3S2/c1-4-11-30(27,28)21-18(24)20(19(26)15-7-9-16(23)10-8-15)29-22(21)25-17-12-13(2)5-6-14(17)3/h5-10,12,25H,4,11,24H2,1-3H3
InChIKeyVKJWWZITRRFILU-UHFFFAOYSA-N
XLogP5.24
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-amino-5-(2,5-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methylphenyl)methanone
CID 16956120
[3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 2144816
[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 22424305
[3-amino-5-(2-ethylanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350902
4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide
CID 5059441
4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide
CID 5059448
[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350847
N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 8702322
4-amino-5-(4-bromobenzoyl)-2-(2,4-dimethylanilino)thiophene-3-carboxamide
CID 2806398
[3-amino-5-(3,4-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 16956242
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,6-dimethylanilino)thiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350974
2-amino-N-(2,5-dimethylphenyl)-2-methylbutanamide
CID 79797135

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone (CID 16956124) is [3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone is CCCS(=O)(=O)c1c(Nc2cc(C)ccc2C)sc(C(=O)c2ccc(F)cc2)c1N.
What is the InChIKey of [3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is VKJWWZITRRFILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S2/c1-4-11-30(27,28)21-18(24)20(19(26)15-7-9-16(23)10-8-15)29-22(21)25-17-12-13(2)5-6-14(17)3/h5-10,12,25H,4,11,24H2,1-3H3.
What are the key properties of [3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
[3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 446.57 g/mol, XLogP of 5.24, 7 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-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 16956124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).