(E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile

C21H23N2O3S2+ — CID 2211760

IUPAC(E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1C[NH+]1CCSCC1
InChIInChI=1S/C21H22N2O3S2/c1-26-21-8-7-17(13-18(21)16-23-9-11-27-12-10-23)14-20(15-22)28(24,25)19-5-3-2-4-6-19/h2-8,13-14H,9-12,16H2,1H3/p+1/b20-14+
InChIKeyUOFOTSZMKVTLOE-XSFVSMFZSA-O
MW415.56 g/mol
LogP2.17
Rot. Bonds6

About (E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile (PubChem CID 2211760) has the molecular formula C21H23N2O3S2+ and a molecular weight of 415.56 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile
PubChem CID2211760
Molecular FormulaC21H23N2O3S2+
Molecular Weight415.56 g/mol
Exact Mass415.11
IUPAC Name(E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1C[NH+]1CCSCC1
InChIInChI=1S/C21H22N2O3S2/c1-26-21-8-7-17(13-18(21)16-23-9-11-27-12-10-23)14-20(15-22)28(24,25)19-5-3-2-4-6-19/h2-8,13-14H,9-12,16H2,1H3/p+1/b20-14+
InChIKeyUOFOTSZMKVTLOE-XSFVSMFZSA-O
XLogP2.17
TPSA71.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile
CID 7948979
2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile
CID 2957951
4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde
CID 4739933
(E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile
CID 1294900
[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate
CID 17372950
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256
(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
CID 1186468
(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 2207442
(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 1186479
2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 4639608

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile (CID 2211760) is (E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile is COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1C[NH+]1CCSCC1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile?
The InChIKey is UOFOTSZMKVTLOE-XSFVSMFZSA-O. The full InChI is InChI=1S/C21H22N2O3S2/c1-26-21-8-7-17(13-18(21)16-23-9-11-27-12-10-23)14-20(15-22)28(24,25)19-5-3-2-4-6-19/h2-8,13-14H,9-12,16H2,1H3/p+1/b20-14+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile has a molecular weight of 415.56 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 2211760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).