4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide

C17H17N3O5S — CID 2344988

IUPAC4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O5S/c1-2-25-15-9-11-16(12-10-15)26(23,24)19-18-13-5-7-14-6-3-4-8-17(14)20(21)22/h3-13,19H,2H2,1H3/b7-5+,18-13+
InChIKeyBLPVBQVNEKDBHH-DPVSVIHHSA-N
MW375.41 g/mol
LogP2.97
Rot. Bonds8

About 4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide

4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide (PubChem CID 2344988) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide
PubChem CID2344988
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O5S/c1-2-25-15-9-11-16(12-10-15)26(23,24)19-18-13-5-7-14-6-3-4-8-17(14)20(21)22/h3-13,19H,2H2,1H3/b7-5+,18-13+
InChIKeyBLPVBQVNEKDBHH-DPVSVIHHSA-N
XLogP2.97
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

4-nitro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide
CID 5385147
4-ethoxy-N-[(2-ethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643189
N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 136873444
4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 27519609
4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1325154
4-ethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5403359
4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
CID 9031176
N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]pentanamide
CID 92534356
3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
4-ethoxy-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 6910172
4-ethoxy-N-(5-nitronaphthalen-1-yl)benzenesulfonamide
CID 2946307
4-ethoxy-N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516667

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide (CID 2344988) is 4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide is CCOc1ccc(S(=O)(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide?
The InChIKey is BLPVBQVNEKDBHH-DPVSVIHHSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-2-25-15-9-11-16(12-10-15)26(23,24)19-18-13-5-7-14-6-3-4-8-17(14)20(21)22/h3-13,19H,2H2,1H3/b7-5+,18-13+.
What are the key properties of 4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide?
4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide has a molecular weight of 375.41 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide is sourced from PubChem (CID 2344988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).