N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide

C19H20N2O5S — CID 6372239

IUPACN,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-3-20(4-2)27(25,26)18-12-8-16(9-13-18)19(22)14-7-15-5-10-17(11-6-15)21(23)24/h5-14H,3-4H2,1-2H3/b14-7+
InChIKeyYECCYBFUSKSLIB-VGOFMYFVSA-N
MW388.45 g/mol
LogP3.52
Rot. Bonds8

About N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide

N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide (PubChem CID 6372239) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide
PubChem CID6372239
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC NameN,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-3-20(4-2)27(25,26)18-12-8-16(9-13-18)19(22)14-7-15-5-10-17(11-6-15)21(23)24/h5-14H,3-4H2,1-2H3/b14-7+
InChIKeyYECCYBFUSKSLIB-VGOFMYFVSA-N
XLogP3.52
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 78783898
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6175557
4-[3-(2-chlorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 4650336
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6212939
(E)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6043889
(E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 7946272
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 71873609
4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6393649
1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 160916469

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide (CID 6372239) is N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide?
The InChIKey is YECCYBFUSKSLIB-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-3-20(4-2)27(25,26)18-12-8-16(9-13-18)19(22)14-7-15-5-10-17(11-6-15)21(23)24/h5-14H,3-4H2,1-2H3/b14-7+.
What are the key properties of N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide?
N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide has a molecular weight of 388.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide is sourced from PubChem (CID 6372239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).