2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane

C55H62Cl3N7O6S2 — CID 159142485

IUPAC2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane
SMILESC.CCN(CC)CC.O=S(=O)(Cl)CCCl.[2H]CC.[C-]#[N+]c1ccc(/C=C2\CN(S(=O)(=O)CCCl)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1.[C-]#[N+]c1ccc(/C=C2\CNC/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C23H18ClN3O3S.C21H15N3O.C6H15N.C2H4Cl2O2S.C2H6.CH4/c1-26-22-8-6-18(7-9-22)13-21-16-27(31(29,30)11-10-24)15-20(23(21)28)12-17-2-4-19(14-25)5-3-17;1-23-20-8-6-16(7-9-20)11-19-14-24-13-18(21(19)25)10-15-2-4-17(12-22)5-3-15;1-4-7(5-2)6-3;3-1-2-7(4,5)6;1-2;/h2-9,12-13H,10-11,15-16H2;2-11,24H,13-14H2;4-6H2,1-3H3;1-2H2;1-2H3;1H4/b20-12+,21-13+;18-10+,19-11+;;;;/i;;;;1D;
InChIKeyKIGKOTRVSVKOGH-TZKSUHSPSA-N
MW1088.64 g/mol
LogP11.58
Rot. Bonds12

About 2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane

2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane (PubChem CID 159142485) has the molecular formula C55H62Cl3N7O6S2 and a molecular weight of 1088.64 g/mol. Its IUPAC name is 2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane.

Molecular Properties

Compound Name2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane
PubChem CID159142485
Molecular FormulaC55H62Cl3N7O6S2
Molecular Weight1088.64 g/mol
Exact Mass1086.33
IUPAC Name2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane
SMILESC.CCN(CC)CC.O=S(=O)(Cl)CCCl.[2H]CC.[C-]#[N+]c1ccc(/C=C2\CN(S(=O)(=O)CCCl)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1.[C-]#[N+]c1ccc(/C=C2\CNC/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C23H18ClN3O3S.C21H15N3O.C6H15N.C2H4Cl2O2S.C2H6.CH4/c1-26-22-8-6-18(7-9-22)13-21-16-27(31(29,30)11-10-24)15-20(23(21)28)12-17-2-4-19(14-25)5-3-17;1-23-20-8-6-16(7-9-20)11-19-14-24-13-18(21(19)25)10-15-2-4-17(12-22)5-3-15;1-4-7(5-2)6-3;3-1-2-7(4,5)6;1-2;/h2-9,12-13H,10-11,15-16H2;2-11,24H,13-14H2;4-6H2,1-3H3;1-2H2;1-2H3;1H4/b20-12+,21-13+;18-10+,19-11+;;;;/i;;;;1D;
InChIKeyKIGKOTRVSVKOGH-TZKSUHSPSA-N
XLogP11.58
TPSA177.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.64
LogP ≤ 511.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 155655153
4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 171323433
4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 153340430
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
CID 162661220
dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile
CID 139062763
4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride
CID 158063175
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile
CID 75533680
N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide
CID 139477313
4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide
CID 21029598
4-[(E)-[(5E)-1-(2-aminoacetyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;tert-butyl N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]carbamate;4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;4-formylbenzonitrile;methane;piperidin-4-one;propanoic acid
CID 161237129
4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile
CID 157419459

Frequently Asked Questions

What is the IUPAC name of 2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane?
The IUPAC name of 2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane (CID 159142485) is 2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane.
What is the SMILES notation for 2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane?
The canonical SMILES for 2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane is C.CCN(CC)CC.O=S(=O)(Cl)CCCl.[2H]CC.[C-]#[N+]c1ccc(/C=C2\CN(S(=O)(=O)CCCl)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1.[C-]#[N+]c1ccc(/C=C2\CNC/C(=C\c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane?
The InChIKey is KIGKOTRVSVKOGH-TZKSUHSPSA-N. The full InChI is InChI=1S/C23H18ClN3O3S.C21H15N3O.C6H15N.C2H4Cl2O2S.C2H6.CH4/c1-26-22-8-6-18(7-9-22)13-21-16-27(31(29,30)11-10-24)15-20(23(21)28)12-17-2-4-19(14-25)5-3-17;1-23-20-8-6-16(7-9-20)11-19-14-24-13-18(21(19)25)10-15-2-4-17(12-22)5-3-15;1-4-7(5-2)6-3;3-1-2-7(4,5)6;1-2;/h2-9,12-13H,10-11,15-16H2;2-11,24H,13-14H2;4-6H2,1-3H3;1-2H2;1-2H3;1H4/b20-12+,21-13+;18-10+,19-11+;;;;/i;;;;1D;.
What are the key properties of 2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane?
2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane has a molecular weight of 1088.64 g/mol, XLogP of 11.58, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane is sourced from PubChem (CID 159142485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).