2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide

C20H18N4O5S2 — CID 94838117

IUPAC2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1/C=N\NC(=O)CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N4O5S2/c1-15-11-12-30-19(15)13-21-22-20(25)14-23(17-9-5-6-10-18(17)24(26)27)31(28,29)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,25)/b21-13-
InChIKeyLRHTXYQZHCUOAG-BKUYFWCQSA-N
MW458.52 g/mol
LogP3.31
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 94838117) has the molecular formula C20H18N4O5S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
PubChem CID94838117
Molecular FormulaC20H18N4O5S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC Name2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1/C=N\NC(=O)CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N4O5S2/c1-15-11-12-30-19(15)13-21-22-20(25)14-23(17-9-5-6-10-18(17)24(26)27)31(28,29)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,25)/b21-13-
InChIKeyLRHTXYQZHCUOAG-BKUYFWCQSA-N
XLogP3.31
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

2-[N-(benzenesulfonyl)anilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 94838040
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 94838129
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 98059199
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 126141676
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 92661504
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(benzylideneamino)acetamide
CID 2716777
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 126190051
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059181
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6375088
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 21214985
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 27046659
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide
CID 46501180

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide (CID 94838117) is 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccsc1/C=N\NC(=O)CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The InChIKey is LRHTXYQZHCUOAG-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H18N4O5S2/c1-15-11-12-30-19(15)13-21-22-20(25)14-23(17-9-5-6-10-18(17)24(26)27)31(28,29)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,25)/b21-13-.
What are the key properties of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 458.52 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 94838117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).