(E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

C19H18N4O5S — CID 16959709

IUPAC(E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O5S/c1-12(2)17-8-3-13(10-18(17)23(25)26)9-14(11-20)19(24)22-15-4-6-16(7-5-15)29(21,27)28/h3-10,12H,1-2H3,(H,22,24)(H2,21,27,28)/b14-9+
InChIKeyBDNOIBWJDYPPOR-NTEUORMPSA-N
MW414.44 g/mol
LogP2.91
Rot. Bonds6

About (E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

(E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 16959709) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID16959709
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name(E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O5S/c1-12(2)17-8-3-13(10-18(17)23(25)26)9-14(11-20)19(24)22-15-4-6-16(7-5-15)29(21,27)28/h3-10,12H,1-2H3,(H,22,24)(H2,21,27,28)/b14-9+
InChIKeyBDNOIBWJDYPPOR-NTEUORMPSA-N
XLogP2.91
TPSA156.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 72686777
(E)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24582767
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 124656897
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 40654992
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 3137908
(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide
CID 16959688
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
(Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94843173
(E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 8015185
(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
CID 126149204
(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 6032535

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (CID 16959709) is (E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is BDNOIBWJDYPPOR-NTEUORMPSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-12(2)17-8-3-13(10-18(17)23(25)26)9-14(11-20)19(24)22-15-4-6-16(7-5-15)29(21,27)28/h3-10,12H,1-2H3,(H,22,24)(H2,21,27,28)/b14-9+.
What are the key properties of (E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 414.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 16959709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).