(E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide

C21H26N4O5S — CID 75362407

IUPAC(E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCCCCNc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O5S/c1-4-5-14-22-18-12-11-17(31(29,30)24(2)3)15-19(18)23-21(26)13-10-16-8-6-7-9-20(16)25(27)28/h6-13,15,22H,4-5,14H2,1-3H3,(H,23,26)/b13-10+
InChIKeySKAMOXLJILZWPY-JLHYYAGUSA-N
MW446.53 g/mol
LogP3.71
Rot. Bonds10

About (E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 75362407) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is (E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID75362407
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name(E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCCCCNc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O5S/c1-4-5-14-22-18-12-11-17(31(29,30)24(2)3)15-19(18)23-21(26)13-10-16-8-6-7-9-20(16)25(27)28/h6-13,15,22H,4-5,14H2,1-3H3,(H,23,26)/b13-10+
InChIKeySKAMOXLJILZWPY-JLHYYAGUSA-N
XLogP3.71
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze (E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2938761
(E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6217657
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
N-(2-bromophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4049212
N-(2-chloro-4-nitrophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 3364955
(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 46426354
(E)-N-(4-methyl-3-sulfamoylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 43019548
N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-5-chloro-2-fluorobenzamide
CID 25335972
N-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712
5-methoxy-N-methyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
CID 72684550
(E)-N-(4-methyl-3-pyridinyl)-3-(2-nitrophenyl)prop-2-enamide
CID 56826558
1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea
CID 9220431

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide (CID 75362407) is (E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide is CCCCNc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is SKAMOXLJILZWPY-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-4-5-14-22-18-12-11-17(31(29,30)24(2)3)15-19(18)23-21(26)13-10-16-8-6-7-9-20(16)25(27)28/h6-13,15,22H,4-5,14H2,1-3H3,(H,23,26)/b13-10+.
What are the key properties of (E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 446.53 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 75362407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).