2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride

C22H22ClNO3S — CID 86755163

IUPAC2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
SMILESCC1=C(CC(=O)Cl)c2cc(N(C)C)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H22ClNO3S/c1-14-19(11-15-5-8-17(9-6-15)28(4,26)27)18-10-7-16(24(2)3)12-21(18)20(14)13-22(23)25/h5-12H,13H2,1-4H3/b19-11-
InChIKeyNQTIJLGLEJPQGM-ODLFYWEKSA-N
MW415.94 g/mol
LogP4.64
Rot. Bonds5

About 2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride

2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride (PubChem CID 86755163) has the molecular formula C22H22ClNO3S and a molecular weight of 415.94 g/mol. Its IUPAC name is 2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride.

Molecular Properties

Compound Name2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
PubChem CID86755163
Molecular FormulaC22H22ClNO3S
Molecular Weight415.94 g/mol
Exact Mass415.10
IUPAC Name2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
SMILESCC1=C(CC(=O)Cl)c2cc(N(C)C)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H22ClNO3S/c1-14-19(11-15-5-8-17(9-6-15)28(4,26)27)18-10-7-16(24(2)3)12-21(18)20(14)13-22(23)25/h5-12H,13H2,1-4H3/b19-11-
InChIKeyNQTIJLGLEJPQGM-ODLFYWEKSA-N
XLogP4.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride?
The IUPAC name of 2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride (CID 86755163) is 2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride.
What is the SMILES notation for 2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride?
The canonical SMILES for 2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride is CC1=C(CC(=O)Cl)c2cc(N(C)C)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride?
The InChIKey is NQTIJLGLEJPQGM-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H22ClNO3S/c1-14-19(11-15-5-8-17(9-6-15)28(4,26)27)18-10-7-16(24(2)3)12-21(18)20(14)13-22(23)25/h5-12H,13H2,1-4H3/b19-11-.
What are the key properties of 2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride?
2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride has a molecular weight of 415.94 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride is sourced from PubChem (CID 86755163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).