(E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide

C21H25N3O5S — CID 55338990

IUPAC(E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25N3O5S/c1-4-23(5-2)30(28,29)20-12-10-18(11-13-20)16(3)22-21(25)14-9-17-7-6-8-19(15-17)24(26)27/h6-16H,4-5H2,1-3H3,(H,22,25)/b14-9+
InChIKeyADZDUKJBHKJRGV-NTEUORMPSA-N
MW431.51 g/mol
LogP3.52
Rot. Bonds9

About (E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 55338990) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is (E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID55338990
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name(E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25N3O5S/c1-4-23(5-2)30(28,29)20-12-10-18(11-13-20)16(3)22-21(25)14-9-17-7-6-8-19(15-17)24(26)27/h6-16H,4-5H2,1-3H3,(H,22,25)/b14-9+
InChIKeyADZDUKJBHKJRGV-NTEUORMPSA-N
XLogP3.52
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.52
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)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 43005547
(E)-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9246720
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581904
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
N-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-methylbut-2-enamide
CID 31540675
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456
(E)-N-[1-(4-methylphenyl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17328320
(E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 51187785
(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2268619
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[(1R)-1-(furan-2-yl)ethyl]prop-2-enamide
CID 9481779
(E)-N-[(2R)-butan-2-yl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 8712954

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide (CID 55338990) is (E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is ADZDUKJBHKJRGV-NTEUORMPSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-4-23(5-2)30(28,29)20-12-10-18(11-13-20)16(3)22-21(25)14-9-17-7-6-8-19(15-17)24(26)27/h6-16H,4-5H2,1-3H3,(H,22,25)/b14-9+.
What are the key properties of (E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 431.51 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 55338990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).