N-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide

C21H19FN2O4S2 — CID 15988769

IUPACN-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1F
InChIInChI=1S/C21H19FN2O4S2/c1-14-4-7-17(13-18(14)22)24-21(26)15-5-8-16(9-6-15)23-19(25)10-12-30(27,28)20-3-2-11-29-20/h2-9,11,13H,10,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyDPPPXMBETMPDIK-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.25
Rot. Bonds7

About N-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide

N-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide (PubChem CID 15988769) has the molecular formula C21H19FN2O4S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide
PubChem CID15988769
Molecular FormulaC21H19FN2O4S2
Molecular Weight446.53 g/mol
Exact Mass446.08
IUPAC NameN-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1F
InChIInChI=1S/C21H19FN2O4S2/c1-14-4-7-17(13-18(14)22)24-21(26)15-5-8-16(9-6-15)23-19(25)10-12-30(27,28)20-3-2-11-29-20/h2-9,11,13H,10,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyDPPPXMBETMPDIK-UHFFFAOYSA-N
XLogP4.25
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide (CID 15988769) is N-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide is Cc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide?
The InChIKey is DPPPXMBETMPDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S2/c1-14-4-7-17(13-18(14)22)24-21(26)15-5-8-16(9-6-15)23-19(25)10-12-30(27,28)20-3-2-11-29-20/h2-9,11,13H,10,12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide?
N-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide has a molecular weight of 446.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide is sourced from PubChem (CID 15988769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).