N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide

C17H18N4O6S — CID 6997955

IUPACN-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide
SMILESC=C(NNC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C17H18N4O6S/c1-12(13-3-7-15(27-2)8-4-13)19-20-17(22)11-18-28(25,26)16-9-5-14(6-10-16)21(23)24/h3-10,18-19H,1,11H2,2H3,(H,20,22)
InChIKeyRQCUUXUBBGMBAR-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.17
Rot. Bonds9

About N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide

N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide (PubChem CID 6997955) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide
PubChem CID6997955
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC NameN-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide
SMILESC=C(NNC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C17H18N4O6S/c1-12(13-3-7-15(27-2)8-4-13)19-20-17(22)11-18-28(25,26)16-9-5-14(6-10-16)21(23)24/h3-10,18-19H,1,11H2,2H3,(H,20,22)
InChIKeyRQCUUXUBBGMBAR-UHFFFAOYSA-N
XLogP1.17
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
N-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 18159466
methyl 4-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]benzoate
CID 24639142
methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate
CID 155270917
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide
CID 90498311
methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate
CID 134927034
4-ethoxy-N-[2-[2-(4-ethoxybenzoyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 9492767
N-[2-[2-(2,5-dichlorobenzoyl)hydrazinyl]-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 18158719
4-ethoxy-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 108572022
N-[2-[2-[2-[(4-methoxyphenyl)sulfonylamino]acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 24636720
N'-[1-(4-aminophenyl)ethenyl]-2-(4-methoxyphenyl)acetohydrazide
CID 4087275
N-(4-methoxy-2-nitrophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192871

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide (CID 6997955) is N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide is C=C(NNC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1.
What is the InChIKey of N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide?
The InChIKey is RQCUUXUBBGMBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-12(13-3-7-15(27-2)8-4-13)19-20-17(22)11-18-28(25,26)16-9-5-14(6-10-16)21(23)24/h3-10,18-19H,1,11H2,2H3,(H,20,22).
What are the key properties of N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide?
N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide has a molecular weight of 406.42 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 6997955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).