(E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide

C23H21N3O5S — CID 26253511

IUPAC(E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21N3O5S/c1-25(17-19-6-3-2-4-7-19)32(30,31)22-13-11-20(12-14-22)24-23(27)15-10-18-8-5-9-21(16-18)26(28)29/h2-16H,17H2,1H3,(H,24,27)/b15-10+
InChIKeyKGZPUIGTEHAQFO-XNTDXEJSSA-N
MW451.50 g/mol
LogP4.07
Rot. Bonds8

About (E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 26253511) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is (E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID26253511
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name(E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21N3O5S/c1-25(17-19-6-3-2-4-7-19)32(30,31)22-13-11-20(12-14-22)24-23(27)15-10-18-8-5-9-21(16-18)26(28)29/h2-16H,17H2,1H3,(H,24,27)/b15-10+
InChIKeyKGZPUIGTEHAQFO-XNTDXEJSSA-N
XLogP4.07
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.07
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-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
3-(3-nitrophenyl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 5200736
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
CID 17202592
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2268619
(E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-quinolin-8-ylprop-2-enamide
CID 55510651
(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175952

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 26253511) is (E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is KGZPUIGTEHAQFO-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-25(17-19-6-3-2-4-7-19)32(30,31)22-13-11-20(12-14-22)24-23(27)15-10-18-8-5-9-21(16-18)26(28)29/h2-16H,17H2,1H3,(H,24,27)/b15-10+.
What are the key properties of (E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 451.50 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 26253511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).