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

C21H19BrN2O4S2 — CID 15988742

IUPACN-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)ccc1Br
InChIInChI=1S/C21H19BrN2O4S2/c1-14-13-17(8-9-18(14)22)24-21(26)15-4-6-16(7-5-15)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)
InChIKeySWPVYQPSLCSOGC-UHFFFAOYSA-N
MW507.43 g/mol
LogP4.87
Rot. Bonds7

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

N-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide (PubChem CID 15988742) has the molecular formula C21H19BrN2O4S2 and a molecular weight of 507.43 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide
PubChem CID15988742
Molecular FormulaC21H19BrN2O4S2
Molecular Weight507.43 g/mol
Exact Mass506.00
IUPAC NameN-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)ccc1Br
InChIInChI=1S/C21H19BrN2O4S2/c1-14-13-17(8-9-18(14)22)24-21(26)15-4-6-16(7-5-15)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)
InChIKeySWPVYQPSLCSOGC-UHFFFAOYSA-N
XLogP4.87
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide (CID 15988742) is N-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide is Cc1cc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide?
The InChIKey is SWPVYQPSLCSOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4S2/c1-14-13-17(8-9-18(14)22)24-21(26)15-4-6-16(7-5-15)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-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide?
N-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide has a molecular weight of 507.43 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide is sourced from PubChem (CID 15988742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).