N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide

C20H16N4O5S2 — CID 6901733

IUPACN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESO=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C20H16N4O5S2/c25-20(22-21-13-5-8-15-7-1-4-11-18(15)24(26)27)16-9-2-3-10-17(16)23-31(28,29)19-12-6-14-30-19/h1-14,23H,(H,22,25)/b8-5+,21-13+
InChIKeyKEXLMHGTQOUFML-QRJSFIJRSA-N
MW456.51 g/mol
LogP3.89
Rot. Bonds8

About N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide

N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 6901733) has the molecular formula C20H16N4O5S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID6901733
Molecular FormulaC20H16N4O5S2
Molecular Weight456.51 g/mol
Exact Mass456.06
IUPAC NameN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESO=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C20H16N4O5S2/c25-20(22-21-13-5-8-15-7-1-4-11-18(15)24(26)27)16-9-2-3-10-17(16)23-31(28,29)19-12-6-14-30-19/h1-14,23H,(H,22,25)/b8-5+,21-13+
InChIKeyKEXLMHGTQOUFML-QRJSFIJRSA-N
XLogP3.89
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(cinnamylideneamino)-2-(thiophen-2-ylsulfonylamino)benzamide
CID 4537987
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 4139970
N-[(E)-(2-nitrophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6902842
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6305629
N-[(E)-pyridin-4-ylmethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6908136
N-[3-(2-nitrophenyl)prop-2-enylideneamino]-2-thiophen-2-ylacetamide
CID 3794109
N-[(Z)-(3-methylphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6300716
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6908128
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2594386
4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide
CID 6113236
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2118005
N-[(4-methylsulfanylphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2594546

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide (CID 6901733) is N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide is O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is KEXLMHGTQOUFML-QRJSFIJRSA-N. The full InChI is InChI=1S/C20H16N4O5S2/c25-20(22-21-13-5-8-15-7-1-4-11-18(15)24(26)27)16-9-2-3-10-17(16)23-31(28,29)19-12-6-14-30-19/h1-14,23H,(H,22,25)/b8-5+,21-13+.
What are the key properties of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide?
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 456.51 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 6901733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).