4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide

C13H13N3O4S2 — CID 6216480

IUPAC4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(/C=N\NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H13N3O4S2/c1-9-3-6-12(7-13(9)16(17)18)22(19,20)15-14-8-11-5-4-10(2)21-11/h3-8,15H,1-2H3/b14-8-
InChIKeyKZCNZOHDKXDCOB-ZSOIEALJSA-N
MW339.40 g/mol
LogP2.59
Rot. Bonds5

About 4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide

4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 6216480) has the molecular formula C13H13N3O4S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID6216480
Molecular FormulaC13H13N3O4S2
Molecular Weight339.40 g/mol
Exact Mass339.03
IUPAC Name4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(/C=N\NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H13N3O4S2/c1-9-3-6-12(7-13(9)16(17)18)22(19,20)15-14-8-11-5-4-10(2)21-11/h3-8,15H,1-2H3/b14-8-
InChIKeyKZCNZOHDKXDCOB-ZSOIEALJSA-N
XLogP2.59
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.59
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-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 4858281
4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide
CID 16796268
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5350142
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 7601966
4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide
CID 7955359
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135892483
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 4124626
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide
CID 18279525
N-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 9070203
4-chloro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzenesulfonamide
CID 5343673
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 136873511

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide (CID 6216480) is 4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide is Cc1ccc(/C=N\NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is KZCNZOHDKXDCOB-ZSOIEALJSA-N. The full InChI is InChI=1S/C13H13N3O4S2/c1-9-3-6-12(7-13(9)16(17)18)22(19,20)15-14-8-11-5-4-10(2)21-11/h3-8,15H,1-2H3/b14-8-.
What are the key properties of 4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide?
4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 339.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 6216480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).