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

C21H20N4O3S — CID 135401595

IUPAC(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C(\O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc21
InChIInChI=1S/C21H20N4O3S/c1-24-19-7-3-2-6-18(19)23-21(24)17(14-22)20(26)15-8-10-16(11-9-15)29(27,28)25-12-4-5-13-25/h2-3,6-11,26H,4-5,12-13H2,1H3/b20-17-
InChIKeyASMSAEIKYLFDKV-JZJYNLBNSA-N
MW408.48 g/mol
LogP3.31
Rot. Bonds4

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

(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile (PubChem CID 135401595) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile
PubChem CID135401595
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C(\O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc21
InChIInChI=1S/C21H20N4O3S/c1-24-19-7-3-2-6-18(19)23-21(24)17(14-22)20(26)15-8-10-16(11-9-15)29(27,28)25-12-4-5-13-25/h2-3,6-11,26H,4-5,12-13H2,1H3/b20-17-
InChIKeyASMSAEIKYLFDKV-JZJYNLBNSA-N
XLogP3.31
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile
CID 3449525
3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 136910577
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 135521654
(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-methylphenyl)prop-2-enenitrile
CID 135432528
(E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135575797
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2873155
(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678668
4-bromo-4,4-difluoro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4702453
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 135788617
benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 5132815
N-methoxy-1-(4-piperidin-1-ylsulfonylphenyl)ethenamine
CID 57018806

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile (CID 135401595) is (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile is Cn1c(/C(C#N)=C(\O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc21.
What is the InChIKey of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile?
The InChIKey is ASMSAEIKYLFDKV-JZJYNLBNSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-24-19-7-3-2-6-18(19)23-21(24)17(14-22)20(26)15-8-10-16(11-9-15)29(27,28)25-12-4-5-13-25/h2-3,6-11,26H,4-5,12-13H2,1H3/b20-17-.
What are the key properties of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile?
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile has a molecular weight of 408.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile is sourced from PubChem (CID 135401595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).