N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline

C17H26N4O5S — CID 3986579

IUPACN-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCC(CCC(C)C)=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O5S/c1-13(2)4-5-14(3)18-19-16-7-6-15(12-17(16)21(22)23)27(24,25)20-8-10-26-11-9-20/h6-7,12-13,19H,4-5,8-11H2,1-3H3
InChIKeyCJFZKGBAFMVVCE-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.84
Rot. Bonds8

About N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 3986579) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID3986579
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC NameN-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCC(CCC(C)C)=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O5S/c1-13(2)4-5-14(3)18-19-16-7-6-15(12-17(16)21(22)23)27(24,25)20-8-10-26-11-9-20/h6-7,12-13,19H,4-5,8-11H2,1-3H3
InChIKeyCJFZKGBAFMVVCE-UHFFFAOYSA-N
XLogP2.84
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6251475
N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9060765
4-[(2Z)-2-(5-methylhexan-2-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 6269703
4-morpholin-4-ylsulfonyl-2-nitro-N-[1-(4-phenylphenyl)ethylideneamino]aniline
CID 3954704
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 93057868
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 7420245
ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 5238261
4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-propylpiperidin-4-ylidene)amino]aniline
CID 3308565
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 6105790

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 3986579) is N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline is CC(CCC(C)C)=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is CJFZKGBAFMVVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-13(2)4-5-14(3)18-19-16-7-6-15(12-17(16)21(22)23)27(24,25)20-8-10-26-11-9-20/h6-7,12-13,19H,4-5,8-11H2,1-3H3.
What are the key properties of N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 398.49 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 3986579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).