N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C15H21N3O4S — CID 46803826

IUPACN-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C15H21N3O4S/c1-11-8-9-14(10-15(11)18(19)20)23(21,22)17-16-12(2)13-6-4-3-5-7-13/h8-10,13,17H,3-7H2,1-2H3/b16-12+
InChIKeyVOCDEJFESBITPS-FOWTUZBSSA-N
MW339.42 g/mol
LogP3.14
Rot. Bonds5

About N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 46803826) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID46803826
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC NameN-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C15H21N3O4S/c1-11-8-9-14(10-15(11)18(19)20)23(21,22)17-16-12(2)13-6-4-3-5-7-13/h8-10,13,17H,3-7H2,1-2H3/b16-12+
InChIKeyVOCDEJFESBITPS-FOWTUZBSSA-N
XLogP3.14
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide
CID 9070341
4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide
CID 9070448
N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 3373472
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide
CID 80662439
4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide
CID 7955359
N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5032601
N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 8826023
N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119986348
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-piperidin-1-ylbenzamide
CID 9271650
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426
2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid
CID 62695957

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 46803826) is N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide is C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is VOCDEJFESBITPS-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-11-8-9-14(10-15(11)18(19)20)23(21,22)17-16-12(2)13-6-4-3-5-7-13/h8-10,13,17H,3-7H2,1-2H3/b16-12+.
What are the key properties of N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 339.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 46803826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).