3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide

C22H22N2O5S — CID 71953015

IUPAC3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1)NOC1CCCCO1
InChIInChI=1S/C22H22N2O5S/c25-21(23-29-22-8-4-5-15-28-22)12-10-17-9-11-20-18(16-17)13-14-24(20)30(26,27)19-6-2-1-3-7-19/h1-3,6-7,9-14,16,22H,4-5,8,15H2,(H,23,25)
InChIKeyLVBSWRMRNBSZJC-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.47
Rot. Bonds6

About 3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide

3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 71953015) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID71953015
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1)NOC1CCCCO1
InChIInChI=1S/C22H22N2O5S/c25-21(23-29-22-8-4-5-15-28-22)12-10-17-9-11-20-18(16-17)13-14-24(20)30(26,27)19-6-2-1-3-7-19/h1-3,6-7,9-14,16,22H,4-5,8,15H2,(H,23,25)
InChIKeyLVBSWRMRNBSZJC-UHFFFAOYSA-N
XLogP3.47
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of 3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 71953015) is 3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for 3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for 3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(C=Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1)NOC1CCCCO1.
What is the InChIKey of 3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is LVBSWRMRNBSZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c25-21(23-29-22-8-4-5-15-28-22)12-10-17-9-11-20-18(16-17)13-14-24(20)30(26,27)19-6-2-1-3-7-19/h1-3,6-7,9-14,16,22H,4-5,8,15H2,(H,23,25).
What are the key properties of 3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide?
3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 426.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 71953015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).