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

C24H17F3N2O3S2 — CID 15988458

IUPAC[3-amino-5-(2,5-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(S(=O)(=O)c2c(Nc3cc(F)ccc3F)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C24H17F3N2O3S2/c1-13-2-9-17(10-3-13)34(31,32)23-20(28)22(21(30)14-4-6-15(25)7-5-14)33-24(23)29-19-12-16(26)8-11-18(19)27/h2-12,29H,28H2,1H3
InChIKeyHCICSIXELCDGKK-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.86
Rot. Bonds6

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

[3-amino-5-(2,5-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone (PubChem CID 15988458) has the molecular formula C24H17F3N2O3S2 and a molecular weight of 502.54 g/mol. Its IUPAC name is [3-amino-5-(2,5-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(2,5-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
PubChem CID15988458
Molecular FormulaC24H17F3N2O3S2
Molecular Weight502.54 g/mol
Exact Mass502.06
IUPAC Name[3-amino-5-(2,5-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(S(=O)(=O)c2c(Nc3cc(F)ccc3F)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C24H17F3N2O3S2/c1-13-2-9-17(10-3-13)34(31,32)23-20(28)22(21(30)14-4-6-15(25)7-5-14)33-24(23)29-19-12-16(26)8-11-18(19)27/h2-12,29H,28H2,1H3
InChIKeyHCICSIXELCDGKK-UHFFFAOYSA-N
XLogP5.86
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(2,5-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-amino-5-(2,5-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone (CID 15988458) is [3-amino-5-(2,5-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-5-(2,5-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-5-(2,5-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone is Cc1ccc(S(=O)(=O)c2c(Nc3cc(F)ccc3F)sc(C(=O)c3ccc(F)cc3)c2N)cc1.
What is the InChIKey of [3-amino-5-(2,5-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is HCICSIXELCDGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O3S2/c1-13-2-9-17(10-3-13)34(31,32)23-20(28)22(21(30)14-4-6-15(25)7-5-14)33-24(23)29-19-12-16(26)8-11-18(19)27/h2-12,29H,28H2,1H3.
What are the key properties of [3-amino-5-(2,5-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone?
[3-amino-5-(2,5-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 502.54 g/mol, XLogP of 5.86, 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-difluoroanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 15988458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).