(E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile

C16H11BrN2O4S — CID 9336853

IUPAC(E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11BrN2O4S/c1-11-2-3-12(9-16(11)19(20)21)8-15(10-18)24(22,23)14-6-4-13(17)5-7-14/h2-9H,1H3/b15-8+
InChIKeyQGUZEJDRVFXXJI-OVCLIPMQSA-N
MW407.25 g/mol
LogP4.00
Rot. Bonds4

About (E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile

(E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile (PubChem CID 9336853) has the molecular formula C16H11BrN2O4S and a molecular weight of 407.25 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
PubChem CID9336853
Molecular FormulaC16H11BrN2O4S
Molecular Weight407.25 g/mol
Exact Mass405.96
IUPAC Name(E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11BrN2O4S/c1-11-2-3-12(9-16(11)19(20)21)8-15(10-18)24(22,23)14-6-4-13(17)5-7-14/h2-9H,1H3/b15-8+
InChIKeyQGUZEJDRVFXXJI-OVCLIPMQSA-N
XLogP4.00
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate
CID 7971724
(E)-2-(4-chlorophenyl)sulfonyl-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 11187659
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 6144394
3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3548179
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 5070647
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 1186507
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile
CID 11247718
4-[2-cyano-2-(4-methylphenyl)sulfonylethenyl]benzonitrile
CID 4601077
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595
2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile
CID 4170744
(E)-2-(2-methoxybenzoyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336518

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile (CID 9336853) is (E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile is Cc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile?
The InChIKey is QGUZEJDRVFXXJI-OVCLIPMQSA-N. The full InChI is InChI=1S/C16H11BrN2O4S/c1-11-2-3-12(9-16(11)19(20)21)8-15(10-18)24(22,23)14-6-4-13(17)5-7-14/h2-9H,1H3/b15-8+.
What are the key properties of (E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile?
(E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile has a molecular weight of 407.25 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 9336853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).