N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C16H24N4O5S — CID 9060765

IUPACN-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCC[C@@H](C)/C(C)=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O5S/c1-4-12(2)13(3)17-18-15-6-5-14(11-16(15)20(21)22)26(23,24)19-7-9-25-10-8-19/h5-6,11-12,18H,4,7-10H2,1-3H3/b17-13-/t12-/m1/s1
InChIKeyOPQRJEVVJUOKTO-JJAGWCGDSA-N
MW384.46 g/mol
LogP2.45
Rot. Bonds7

About N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 9060765) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID9060765
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC NameN-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCC[C@@H](C)/C(C)=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O5S/c1-4-12(2)13(3)17-18-15-6-5-14(11-16(15)20(21)22)26(23,24)19-7-9-25-10-8-19/h5-6,11-12,18H,4,7-10H2,1-3H3/b17-13-/t12-/m1/s1
InChIKeyOPQRJEVVJUOKTO-JJAGWCGDSA-N
XLogP2.45
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.45
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-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 3986579
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-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6251475
N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 93057868
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-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 7420245
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
4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 6057612

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 9060765) is N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is CC[C@@H](C)/C(C)=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is OPQRJEVVJUOKTO-JJAGWCGDSA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-4-12(2)13(3)17-18-15-6-5-14(11-16(15)20(21)22)26(23,24)19-7-9-25-10-8-19/h5-6,11-12,18H,4,7-10H2,1-3H3/b17-13-/t12-/m1/s1.
What are the key properties of N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 384.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 9060765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).