N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline

C19H20N4O6S — CID 98528154

IUPACN-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline
SMILESCc1ccc(S(=O)(=O)[C@@H]2CCCC/C2=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O6S/c1-13-6-9-15(10-7-13)30(28,29)19-5-3-2-4-17(19)21-20-16-11-8-14(22(24)25)12-18(16)23(26)27/h6-12,19-20H,2-5H2,1H3/b21-17+/t19-/m1/s1
InChIKeyGISPFVCSQBFBTA-OXMAITBSSA-N
MW432.46 g/mol
LogP4.00
Rot. Bonds6

About N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline

N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline (PubChem CID 98528154) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline
PubChem CID98528154
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC NameN-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline
SMILESCc1ccc(S(=O)(=O)[C@@H]2CCCC/C2=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O6S/c1-13-6-9-15(10-7-13)30(28,29)19-5-3-2-4-17(19)21-20-16-11-8-14(22(24)25)12-18(16)23(26)27/h6-12,19-20H,2-5H2,1H3/b21-17+/t19-/m1/s1
InChIKeyGISPFVCSQBFBTA-OXMAITBSSA-N
XLogP4.00
TPSA144.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid
CID 6610708
(NZ)-N-[(2S)-2-(4-methylphenyl)sulfonylcyclooctylidene]hydroxylamine
CID 40572407
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline
CID 3089059
2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline
CID 20845766
4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide
CID 7269941
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline (CID 98528154) is N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline is Cc1ccc(S(=O)(=O)[C@@H]2CCCC/C2=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline?
The InChIKey is GISPFVCSQBFBTA-OXMAITBSSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-13-6-9-15(10-7-13)30(28,29)19-5-3-2-4-17(19)21-20-16-11-8-14(22(24)25)12-18(16)23(26)27/h6-12,19-20H,2-5H2,1H3/b21-17+/t19-/m1/s1.
What are the key properties of N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline?
N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline has a molecular weight of 432.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 98528154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).