(E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile

C19H14BrNO3S — CID 6131224

IUPAC(E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile
SMILESCC1Oc2ccccc2C=C1/C=C(\C#N)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H14BrNO3S/c1-13-15(10-14-4-2-3-5-19(14)24-13)11-18(12-21)25(22,23)17-8-6-16(20)7-9-17/h2-11,13H,1H3/b18-11+
InChIKeyGNFAJCGXFWTJSR-WOJGMQOQSA-N
MW416.30 g/mol
LogP4.49
Rot. Bonds3

About (E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile

(E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile (PubChem CID 6131224) has the molecular formula C19H14BrNO3S and a molecular weight of 416.30 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile
PubChem CID6131224
Molecular FormulaC19H14BrNO3S
Molecular Weight416.30 g/mol
Exact Mass414.99
IUPAC Name(E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile
SMILESCC1Oc2ccccc2C=C1/C=C(\C#N)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H14BrNO3S/c1-13-15(10-14-4-2-3-5-19(14)24-13)11-18(12-21)25(22,23)17-8-6-16(20)7-9-17/h2-11,13H,1H3/b18-11+
InChIKeyGNFAJCGXFWTJSR-WOJGMQOQSA-N
XLogP4.49
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile (CID 6131224) is (E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile is CC1Oc2ccccc2C=C1/C=C(\C#N)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile?
The InChIKey is GNFAJCGXFWTJSR-WOJGMQOQSA-N. The full InChI is InChI=1S/C19H14BrNO3S/c1-13-15(10-14-4-2-3-5-19(14)24-13)11-18(12-21)25(22,23)17-8-6-16(20)7-9-17/h2-11,13H,1H3/b18-11+.
What are the key properties of (E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile?
(E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile has a molecular weight of 416.30 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)sulfonyl-3-(2-methyl-2H-chromen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 6131224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).