N-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide

C22H22N2O6S2 — CID 15988740

IUPACN-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1OC
InChIInChI=1S/C22H22N2O6S2/c1-29-18-10-9-17(14-19(18)30-2)24-22(26)15-5-7-16(8-6-15)23-20(25)11-13-32(27,28)21-4-3-12-31-21/h3-10,12,14H,11,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyVUYYULCMSVGRFC-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.82
Rot. Bonds9

About N-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide

N-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide (PubChem CID 15988740) has the molecular formula C22H22N2O6S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide
PubChem CID15988740
Molecular FormulaC22H22N2O6S2
Molecular Weight474.56 g/mol
Exact Mass474.09
IUPAC NameN-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1OC
InChIInChI=1S/C22H22N2O6S2/c1-29-18-10-9-17(14-19(18)30-2)24-22(26)15-5-7-16(8-6-15)23-20(25)11-13-32(27,28)21-4-3-12-31-21/h3-10,12,14H,11,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyVUYYULCMSVGRFC-UHFFFAOYSA-N
XLogP3.82
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide (CID 15988740) is N-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide is COc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide?
The InChIKey is VUYYULCMSVGRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S2/c1-29-18-10-9-17(14-19(18)30-2)24-22(26)15-5-7-16(8-6-15)23-20(25)11-13-32(27,28)21-4-3-12-31-21/h3-10,12,14H,11,13H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide?
N-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide has a molecular weight of 474.56 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide is sourced from PubChem (CID 15988740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).