(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide

C22H22N2O5S — CID 86630027

IUPAC(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1ccn(S(=O)(=O)c2ccc3ccccc3c2)c1)NOC1CCCCO1
InChIInChI=1S/C22H22N2O5S/c25-21(23-29-22-7-3-4-14-28-22)11-8-17-12-13-24(16-17)30(26,27)20-10-9-18-5-1-2-6-19(18)15-20/h1-2,5-6,8-13,15-16,22H,3-4,7,14H2,(H,23,25)/b11-8+
InChIKeyAMOYHPPGTSHHDC-DHZHZOJOSA-N
MW426.49 g/mol
LogP3.47
Rot. Bonds6

About (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 86630027) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID86630027
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1ccn(S(=O)(=O)c2ccc3ccccc3c2)c1)NOC1CCCCO1
InChIInChI=1S/C22H22N2O5S/c25-21(23-29-22-7-3-4-14-28-22)11-8-17-12-13-24(16-17)30(26,27)20-10-9-18-5-1-2-6-19(18)15-20/h1-2,5-6,8-13,15-16,22H,3-4,7,14H2,(H,23,25)/b11-8+
InChIKeyAMOYHPPGTSHHDC-DHZHZOJOSA-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 (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide (CID 86630027) is (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1ccn(S(=O)(=O)c2ccc3ccccc3c2)c1)NOC1CCCCO1.
What is the InChIKey of (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is AMOYHPPGTSHHDC-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H22N2O5S/c25-21(23-29-22-7-3-4-14-28-22)11-8-17-12-13-24(16-17)30(26,27)20-10-9-18-5-1-2-6-19(18)15-20/h1-2,5-6,8-13,15-16,22H,3-4,7,14H2,(H,23,25)/b11-8+.
What are the key properties of (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-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 (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 86630027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).