[3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone

C23H17FN2O3S2 — CID 2138487

IUPAC[3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone
SMILESNc1c(C(=O)c2ccccc2)sc(Nc2ccccc2F)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17FN2O3S2/c24-17-13-7-8-14-18(17)26-23-22(31(28,29)16-11-5-2-6-12-16)19(25)21(30-23)20(27)15-9-3-1-4-10-15/h1-14,26H,25H2
InChIKeyKGKOICOBGPGYGX-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.28
Rot. Bonds6

About [3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone

[3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone (PubChem CID 2138487) has the molecular formula C23H17FN2O3S2 and a molecular weight of 452.53 g/mol. Its IUPAC name is [3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone
PubChem CID2138487
Molecular FormulaC23H17FN2O3S2
Molecular Weight452.53 g/mol
Exact Mass452.07
IUPAC Name[3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone
SMILESNc1c(C(=O)c2ccccc2)sc(Nc2ccccc2F)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17FN2O3S2/c24-17-13-7-8-14-18(17)26-23-22(31(28,29)16-11-5-2-6-12-16)19(25)21(30-23)20(27)15-9-3-1-4-10-15/h1-14,26H,25H2
InChIKeyKGKOICOBGPGYGX-UHFFFAOYSA-N
XLogP5.28
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone?
The IUPAC name of [3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone (CID 2138487) is [3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone?
The canonical SMILES for [3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone is Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2F)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone?
The InChIKey is KGKOICOBGPGYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O3S2/c24-17-13-7-8-14-18(17)26-23-22(31(28,29)16-11-5-2-6-12-16)19(25)21(30-23)20(27)15-9-3-1-4-10-15/h1-14,26H,25H2.
What are the key properties of [3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone?
[3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone has a molecular weight of 452.53 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(benzenesulfonyl)-5-(2-fluoroanilino)thiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 2138487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).