N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide

C22H26N2O3S — CID 54005787

IUPACN-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide
SMILESCC(C)c1cc(C=C(C#N)S(=O)(=O)NCc2ccccc2)cc(C(C)C)c1O
InChIInChI=1S/C22H26N2O3S/c1-15(2)20-11-18(12-21(16(3)4)22(20)25)10-19(13-23)28(26,27)24-14-17-8-6-5-7-9-17/h5-12,15-16,24-25H,14H2,1-4H3
InChIKeyKOUFKDXQBUEHHO-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.62
Rot. Bonds7

About N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide

N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide (PubChem CID 54005787) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide
PubChem CID54005787
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide
SMILESCC(C)c1cc(C=C(C#N)S(=O)(=O)NCc2ccccc2)cc(C(C)C)c1O
InChIInChI=1S/C22H26N2O3S/c1-15(2)20-11-18(12-21(16(3)4)22(20)25)10-19(13-23)28(26,27)24-14-17-8-6-5-7-9-17/h5-12,15-16,24-25H,14H2,1-4H3
InChIKeyKOUFKDXQBUEHHO-UHFFFAOYSA-N
XLogP4.62
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide
CID 22000632
(E)-2-[(E)-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenyl]sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
CID 10186353
2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
CID 68900701
(E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide
CID 22000622
S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate
CID 18185611
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 25052505
(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 25052597
2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide
CID 137173877
2-methylsulfonyl-3-phenylprop-2-enenitrile
CID 54020495
(E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
CID 11853153
benzylsulfamic acid;ethane
CID 154691965
(Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide
CID 108842126

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide?
The IUPAC name of N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide (CID 54005787) is N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide.
What is the SMILES notation for N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide?
The canonical SMILES for N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide is CC(C)c1cc(C=C(C#N)S(=O)(=O)NCc2ccccc2)cc(C(C)C)c1O.
What is the InChIKey of N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide?
The InChIKey is KOUFKDXQBUEHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15(2)20-11-18(12-21(16(3)4)22(20)25)10-19(13-23)28(26,27)24-14-17-8-6-5-7-9-17/h5-12,15-16,24-25H,14H2,1-4H3.
What are the key properties of N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide?
N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide is sourced from PubChem (CID 54005787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).