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

C17H17N3O5S — CID 43005547

IUPAC(E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H17N3O5S/c1-12(14-6-8-16(9-7-14)26(18,24)25)19-17(21)10-5-13-3-2-4-15(11-13)20(22)23/h2-12H,1H3,(H,19,21)(H2,18,24,25)/b10-5+
InChIKeyVOPLBHWDHMVVMX-BJMVGYQFSA-N
MW375.41 g/mol
LogP2.13
Rot. Bonds6

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

(E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide (PubChem CID 43005547) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
PubChem CID43005547
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name(E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H17N3O5S/c1-12(14-6-8-16(9-7-14)26(18,24)25)19-17(21)10-5-13-3-2-4-15(11-13)20(22)23/h2-12H,1H3,(H,19,21)(H2,18,24,25)/b10-5+
InChIKeyVOPLBHWDHMVVMX-BJMVGYQFSA-N
XLogP2.13
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
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-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 55338990
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
(E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 51187785
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581904
(E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 51247103
(E)-N-[1-(4-methylphenyl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17328320
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
(E)-N-(1-hydroxy-4-methylpentan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 103750780
3-(3-nitrophenyl)prop-2-enamide
CID 692292
N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 77058210

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide (CID 43005547) is (E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The InChIKey is VOPLBHWDHMVVMX-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-12(14-6-8-16(9-7-14)26(18,24)25)19-17(21)10-5-13-3-2-4-15(11-13)20(22)23/h2-12H,1H3,(H,19,21)(H2,18,24,25)/b10-5+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide has a molecular weight of 375.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 43005547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).