(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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Related Compounds

(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87089109
3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 173090472
tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate
CID 91556352
(E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87485379
3-[1-(benzenesulfonyl)indol-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 71953015
(E)-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86621690
N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide
CID 67188234
3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 173196645
3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate
CID 173093848
tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate
CID 67191365
tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate
CID 86630028
2-[(3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 59367593

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).