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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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).