(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile

C17H13FN2O5S — CID 68943900

IUPAC(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
SMILESCOc1ccc(CS(=O)(=O)/C(C#N)=C\c2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13FN2O5S/c1-25-14-5-2-12(3-6-14)11-26(23,24)15(10-19)8-13-4-7-16(18)17(9-13)20(21)22/h2-9H,11H2,1H3/b15-8-
InChIKeyCLZXRCQWARUPKC-NVNXTCNLSA-N
MW376.37 g/mol
LogP3.22
Rot. Bonds6

About (Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile

(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile (PubChem CID 68943900) has the molecular formula C17H13FN2O5S and a molecular weight of 376.37 g/mol. Its IUPAC name is (Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
PubChem CID68943900
Molecular FormulaC17H13FN2O5S
Molecular Weight376.37 g/mol
Exact Mass376.05
IUPAC Name(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
SMILESCOc1ccc(CS(=O)(=O)/C(C#N)=C\c2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13FN2O5S/c1-25-14-5-2-12(3-6-14)11-26(23,24)15(10-19)8-13-4-7-16(18)17(9-13)20(21)22/h2-9H,11H2,1H3/b15-8-
InChIKeyCLZXRCQWARUPKC-NVNXTCNLSA-N
XLogP3.22
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68940938
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 68947098
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68943321
(E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943906
2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 68945199
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 25052505
(Z)-2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
CID 68946998
(Z)-2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 68943130
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 68990347
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68948643
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487
[4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate
CID 25052474

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile (CID 68943900) is (Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile is COc1ccc(CS(=O)(=O)/C(C#N)=C\c2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile?
The InChIKey is CLZXRCQWARUPKC-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H13FN2O5S/c1-25-14-5-2-12(3-6-14)11-26(23,24)15(10-19)8-13-4-7-16(18)17(9-13)20(21)22/h2-9H,11H2,1H3/b15-8-.
What are the key properties of (Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile?
(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile has a molecular weight of 376.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile is sourced from PubChem (CID 68943900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).