(E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide

C18H19BrN2O5S — CID 68635999

IUPAC(E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/OC1CCCCO1)Nc1ccn(S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H19BrN2O5S/c19-14-4-6-16(7-5-14)27(23,24)21-10-8-15(13-21)20-17(22)9-12-26-18-3-1-2-11-25-18/h4-10,12-13,18H,1-3,11H2,(H,20,22)/b12-9+
InChIKeyCEKPQDXGFGNEDP-FMIVXFBMSA-N
MW455.33 g/mol
LogP3.48
Rot. Bonds6

About (E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide

(E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide (PubChem CID 68635999) has the molecular formula C18H19BrN2O5S and a molecular weight of 455.33 g/mol. Its IUPAC name is (E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide
PubChem CID68635999
Molecular FormulaC18H19BrN2O5S
Molecular Weight455.33 g/mol
Exact Mass454.02
IUPAC Name(E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/OC1CCCCO1)Nc1ccn(S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H19BrN2O5S/c19-14-4-6-16(7-5-14)27(23,24)21-10-8-15(13-21)20-17(22)9-12-26-18-3-1-2-11-25-18/h4-10,12-13,18H,1-3,11H2,(H,20,22)/b12-9+
InChIKeyCEKPQDXGFGNEDP-FMIVXFBMSA-N
XLogP3.48
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid
CID 84608718
(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87089109
(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)-N-(oxan-2-yloxy)prop-2-enamide
CID 86630027
(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
N-[4-(oxan-2-yloxy)phenyl]prop-2-enamide
CID 143844107
1-(4-bromophenyl)sulfonyl-3-methylpyrrole
CID 69499935
3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 173090472
(E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87485402
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
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-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86621690

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide (CID 68635999) is (E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/OC1CCCCO1)Nc1ccn(S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of (E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is CEKPQDXGFGNEDP-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H19BrN2O5S/c19-14-4-6-16(7-5-14)27(23,24)21-10-8-15(13-21)20-17(22)9-12-26-18-3-1-2-11-25-18/h4-10,12-13,18H,1-3,11H2,(H,20,22)/b12-9+.
What are the key properties of (E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide?
(E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 455.33 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-3-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 68635999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).