N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C16H20N4O4S2 — CID 4059876

IUPACN,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NN=Cc2sccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O4S2/c1-4-19(5-2)26(23,24)13-6-7-14(15(10-13)20(21)22)18-17-11-16-12(3)8-9-25-16/h6-11,18H,4-5H2,1-3H3
InChIKeyHOUMLOASCJRXHZ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.44
Rot. Bonds8

About N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 4059876) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID4059876
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC NameN,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NN=Cc2sccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O4S2/c1-4-19(5-2)26(23,24)13-6-7-14(15(10-13)20(21)22)18-17-11-16-12(3)8-9-25-16/h6-11,18H,4-5H2,1-3H3
InChIKeyHOUMLOASCJRXHZ-UHFFFAOYSA-N
XLogP3.44
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_B(4)', 'substructure': 'N/A'}, {'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-[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6043053
4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4230490
N,N-diethyl-4-[(2Z)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6092153
N,N-diethyl-3-nitro-4-[2-[(4-phenylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5238096
N,N-diethyl-3-nitro-4-[2-(pyridin-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 4022283
4-[[[4-(diethylsulfamoyl)-2-nitrophenyl]hydrazinylidene]methyl]benzoic acid
CID 4223142
N,N-diethyl-3-nitro-4-[(2Z)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6076366
N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6160791
4-[2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3354356
N,N-diethyl-4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6150101
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135615876
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135599024

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 4059876) is N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NN=Cc2sccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is HOUMLOASCJRXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-4-19(5-2)26(23,24)13-6-7-14(15(10-13)20(21)22)18-17-11-16-12(3)8-9-25-16/h6-11,18H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 396.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4059876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).