N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C26H26N2O5S — CID 76843376

IUPACN-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC(C)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H26N2O5S/c1-3-19(2)33-22-16-14-20(15-17-22)18-24(27-25(29)21-10-6-4-7-11-21)26(30)28-34(31,32)23-12-8-5-9-13-23/h4-19H,3H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyRVUDMCNDMHNEIQ-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.14
Rot. Bonds9

About N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 76843376) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID76843376
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC NameN-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC(C)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H26N2O5S/c1-3-19(2)33-22-16-14-20(15-17-22)18-24(27-25(29)21-10-6-4-7-11-21)26(30)28-34(31,32)23-12-8-5-9-13-23/h4-19H,3H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyRVUDMCNDMHNEIQ-UHFFFAOYSA-N
XLogP4.14
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 76843376) is N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(C)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RVUDMCNDMHNEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-3-19(2)33-22-16-14-20(15-17-22)18-24(27-25(29)21-10-6-4-7-11-21)26(30)28-34(31,32)23-12-8-5-9-13-23/h4-19H,3H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 478.57 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonamido)-1-(4-butan-2-yloxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 76843376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).