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

C19H21N3O5S — CID 2938761

IUPACN-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)C=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O5S/c1-2-3-14-20-28(26,27)17-11-9-16(10-12-17)21-19(23)13-8-15-6-4-5-7-18(15)22(24)25/h4-13,20H,2-3,14H2,1H3,(H,21,23)
InChIKeyJPZAORVRXLIMHR-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.33
Rot. Bonds9

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

N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 2938761) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID2938761
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)C=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O5S/c1-2-3-14-20-28(26,27)17-11-9-16(10-12-17)21-19(23)13-8-15-6-4-5-7-18(15)22(24)25/h4-13,20H,2-3,14H2,1H3,(H,21,23)
InChIKeyJPZAORVRXLIMHR-UHFFFAOYSA-N
XLogP3.33
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-3-(2-chlorophenyl)-N-[4-(propylsulfamoyl)phenyl]prop-2-enamide
CID 6233954
N-[4-(butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide
CID 2187430
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate
CID 4252749
(E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 75362407
(E)-N-(4-methyl-3-sulfamoylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 43019548
3-(4-chlorophenyl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
CID 3331699
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684287
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide
CID 2188993
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678296

Frequently Asked Questions

What is the IUPAC name of N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide (CID 2938761) is N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide is CCCCNS(=O)(=O)c1ccc(NC(=O)C=Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is JPZAORVRXLIMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-2-3-14-20-28(26,27)17-11-9-16(10-12-17)21-19(23)13-8-15-6-4-5-7-18(15)22(24)25/h4-13,20H,2-3,14H2,1H3,(H,21,23).
What are the key properties of N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide?
N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 403.46 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2938761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).