3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile

C21H20N4O4S — CID 3449525

IUPAC3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile
SMILESCn1c(C(C#N)=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21
InChIInChI=1S/C21H20N4O4S/c1-24-19-5-3-2-4-18(19)23-21(24)17(14-22)20(26)15-6-8-16(9-7-15)30(27,28)25-10-12-29-13-11-25/h2-9,26H,10-13H2,1H3
InChIKeyWXLVXHVONRNBJB-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.54
Rot. Bonds4

About 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile

3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile (PubChem CID 3449525) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile
PubChem CID3449525
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile
SMILESCn1c(C(C#N)=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21
InChIInChI=1S/C21H20N4O4S/c1-24-19-5-3-2-4-18(19)23-21(24)17(14-22)20(26)15-6-8-16(9-7-15)30(27,28)25-10-12-29-13-11-25/h2-9,26H,10-13H2,1H3
InChIKeyWXLVXHVONRNBJB-UHFFFAOYSA-N
XLogP2.54
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 136910577
(Z)-3-(4-fluorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135521703
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate
CID 135883660
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 135432528
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile
CID 135458298
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2873155
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
(2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 25357550
N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 3947169
(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678668
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
CID 4172683
3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-phenylpropanamide
CID 26913601

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile?
The IUPAC name of 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile (CID 3449525) is 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile is Cn1c(C(C#N)=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21.
What is the InChIKey of 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile?
The InChIKey is WXLVXHVONRNBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-24-19-5-3-2-4-18(19)23-21(24)17(14-22)20(26)15-6-8-16(9-7-15)30(27,28)25-10-12-29-13-11-25/h2-9,26H,10-13H2,1H3.
What are the key properties of 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile?
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile has a molecular weight of 424.48 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile is sourced from PubChem (CID 3449525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).