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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Related Compounds

(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide
CID 86630027
(E)-3-(4-cyanophenyl)-N-(oxan-2-yloxy)prop-2-enamide
CID 170189433
(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87089109
[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 175182544
(E)-N-(oxan-2-yloxy)-3-[4-(4-piperidin-1-ylphenyl)phenyl]prop-2-enamide
CID 155274922
3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 173090472
5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid
CID 74828602
5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid
CID 42626198
(E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86641368
(E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740807
amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate
CID 67561854
tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate
CID 91556352

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).