N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide

C19H23N3O4S — CID 119108192

IUPACN,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide
SMILESCC(NC/C=C/c1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H23N3O4S/c1-15(16-10-12-18(13-11-16)27(25,26)21(2)3)20-14-6-8-17-7-4-5-9-19(17)22(23)24/h4-13,15,20H,14H2,1-3H3/b8-6+
InChIKeyWBPLZQPKYRLNIO-SOFGYWHQSA-N
MW389.48 g/mol
LogP3.21
Rot. Bonds8

About N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide

N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide (PubChem CID 119108192) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide
PubChem CID119108192
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC NameN,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide
SMILESCC(NC/C=C/c1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H23N3O4S/c1-15(16-10-12-18(13-11-16)27(25,26)21(2)3)20-14-6-8-17-7-4-5-9-19(17)22(23)24/h4-13,15,20H,14H2,1-3H3/b8-6+
InChIKeyWBPLZQPKYRLNIO-SOFGYWHQSA-N
XLogP3.21
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 60535171
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
2-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]hexanoic acid
CID 122039439
N,N-dimethyl-4-[1-(2-methylsulfinylpropylamino)ethyl]benzenesulfonamide
CID 115896099
4-[1-(butylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 60960679
(E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 46635557
2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol
CID 109380107
4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115676311
N,N-dimethyl-4-[(1S)-1-[(4-propan-2-ylphenyl)methylamino]ethyl]benzenesulfonamide
CID 94195074
N,N-dimethyl-4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 71892205
(E)-3-phenyl-N-[(1R)-1-phenylethyl]prop-2-en-1-amine
CID 7202013
(Z)-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-en-1-amine
CID 15311491

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide (CID 119108192) is N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide is CC(NC/C=C/c1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide?
The InChIKey is WBPLZQPKYRLNIO-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-15(16-10-12-18(13-11-16)27(25,26)21(2)3)20-14-6-8-17-7-4-5-9-19(17)22(23)24/h4-13,15,20H,14H2,1-3H3/b8-6+.
What are the key properties of N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide?
N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide has a molecular weight of 389.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 119108192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).