4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

C20H17Cl2NO4S — CID 75929291

IUPAC4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)C=CC2=Cc3cc(Cl)cc(Cl)c3OC2)cc1
InChIInChI=1S/C20H17Cl2NO4S/c1-23(2)28(25,26)17-6-4-14(5-7-17)19(24)8-3-13-9-15-10-16(21)11-18(22)20(15)27-12-13/h3-11H,12H2,1-2H3
InChIKeyRJVCCNJJHQQTNP-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.46
Rot. Bonds5

About 4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 75929291) has the molecular formula C20H17Cl2NO4S and a molecular weight of 438.33 g/mol. Its IUPAC name is 4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID75929291
Molecular FormulaC20H17Cl2NO4S
Molecular Weight438.33 g/mol
Exact Mass437.03
IUPAC Name4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)C=CC2=Cc3cc(Cl)cc(Cl)c3OC2)cc1
InChIInChI=1S/C20H17Cl2NO4S/c1-23(2)28(25,26)17-6-4-14(5-7-17)19(24)8-3-13-9-15-10-16(21)11-18(22)20(15)27-12-13/h3-11H,12H2,1-2H3
InChIKeyRJVCCNJJHQQTNP-UHFFFAOYSA-N
XLogP4.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 75929295
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 46192582
4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6393649
4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4015705
N,N-dimethyl-4-[3-(2,4,5-trimethylphenyl)prop-2-enoyl]benzenesulfonamide
CID 74252367
4-[3-(2-fluorophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4041053
(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 47073899
4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447533
4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4874909
N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 38884818
4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447517
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-fluorophenyl)prop-2-en-1-one
CID 46192447

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (CID 75929291) is 4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)C=CC2=Cc3cc(Cl)cc(Cl)c3OC2)cc1.
What is the InChIKey of 4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is RJVCCNJJHQQTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO4S/c1-23(2)28(25,26)17-6-4-14(5-7-17)19(24)8-3-13-9-15-10-16(21)11-18(22)20(15)27-12-13/h3-11H,12H2,1-2H3.
What are the key properties of 4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 438.33 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 75929291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).