N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide

C17H17N3O5S — CID 3377274

IUPACN-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H17N3O5S/c1-19(2)26(24,25)16-5-3-4-14(12-16)18-17(21)11-8-13-6-9-15(10-7-13)20(22)23/h3-12H,1-2H3,(H,18,21)
InChIKeyBECKPQMFYMICCR-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.50
Rot. Bonds6

About N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide

N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3377274) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID3377274
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H17N3O5S/c1-19(2)26(24,25)16-5-3-4-14(12-16)18-17(21)11-8-13-6-9-15(10-7-13)20(22)23/h3-12H,1-2H3,(H,18,21)
InChIKeyBECKPQMFYMICCR-UHFFFAOYSA-N
XLogP2.50
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 46761992
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 36824512
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 8961604
2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 17189316
N-[3-(dimethylsulfamoyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 26289356
(E)-3-(2,6-dichlorophenyl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 8961643
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 42992514
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzamide
CID 9093681
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 26162561

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 3377274) is N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide is CN(C)S(=O)(=O)c1cccc(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is BECKPQMFYMICCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-19(2)26(24,25)16-5-3-4-14(12-16)18-17(21)11-8-13-6-9-15(10-7-13)20(22)23/h3-12H,1-2H3,(H,18,21).
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 375.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3377274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).